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N,N'-Di-Boc-1H-pyrazole-1-carboxamidine |
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ID: CHH11008 CAS:152120-54-2 Supplier:ChemiK Co.,Ltd. SMILES:n1(nccc1)C(=N\C(=O)OC(C)(C)C)/NC(=O)OC(C)(C)C FORMULA: C14H22N4O4
MASS: 310.3489
EXACT MASS: 310.1641052
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 0.8938 0.0000
C 3 1.4462 0.8937 0.0000
C 4 1.4462 1.4462 0.8938 0.0000
C 5 0.8937 1.4461 1.4461 0.8937 0.0000
C 6 0.8937 1.5927 2.3127 2.3127 1.5927 0.0000
N 7 1.5480 2.3923 2.9778 2.7356 1.8667 0.8938
N 8 1.5480 1.8667 2.7356 2.9778 2.3923 0.8938
C 9 1.7875 2.6780 3.0213 2.5221 1.6415 1.5480
O 10 1.5480 2.3311 2.4231 1.7619 0.9781 1.7875
O 11 2.6812 3.5714 3.8786 3.3004 2.4574 2.3646
C 12 3.2224 4.0742 4.2073 3.4881 2.7650 3.0960
C 13 2.6519 3.4334 3.4382 2.6619 2.0314 2.7600
C 14 3.8957 4.6949 4.6857 3.8779 3.2937 3.8957
C 15 3.9158 4.7967 5.0179 4.3412 3.5723 3.6265
C 16 2.3646 2.7602 3.6245 3.8106 3.1396 1.5480
O 17 3.0960 3.3110 4.2034 4.5206 3.9293 2.3646
O 18 2.6812 3.2871 4.0811 4.0811 3.2871 1.7875
C 19 3.5750 4.1637 4.9705 4.9705 4.1637 2.6813
C 20 3.6850 4.4076 5.1287 4.9705 4.1040 2.8263
C 21 4.4687 5.0462 5.8612 5.8612 5.0462 3.5750
C 22 3.6850 4.1040 4.9705 5.1287 4.4076 2.8263
N 7 N 8 C 9 O 10 O 11 C 12
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N 7 0.0000
N 8 1.5480 0.0000
C 9 0.8938 2.3646 0.0000
O 10 1.5480 2.6812 0.8937 0.0000
O 11 1.5480 3.0960 0.8938 1.5480 0.0000
C 12 2.3646 3.8957 1.5480 1.7875 0.8938 0.0000
C 13 2.2376 3.6344 1.3460 1.1077 1.2640 0.8937
C 14 3.2224 4.7292 2.3646 2.3646 1.7875 0.8938
C 15 2.7882 4.3293 2.1398 2.6002 1.2640 0.8938
C 16 1.7875 0.8937 2.6812 3.2224 3.2224 4.0956
O 17 2.6812 1.5480 3.5750 4.0956 4.0956 4.9761
O 18 1.5480 1.5480 2.3646 3.0960 2.6812 3.5750
C 19 2.3647 2.3647 3.0961 3.8958 3.2225 4.0957
C 20 2.2376 2.7881 2.7600 3.6344 2.6519 3.4698
C 21 3.2224 3.2224 3.8958 4.7292 3.8957 4.7293
C 22 2.7882 2.2376 3.6265 4.3293 3.9159 4.8071
C 13 C 14 C 15 C 16 O 17 O 18
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C 13 0.0000
C 14 1.2639 0.0000
C 15 1.7875 1.2640 0.0000
C 16 4.0237 4.9761 4.3539 0.0000
O 17 4.9171 5.8607 5.1908 0.8938 0.0000
O 18 3.6850 4.4687 3.6850 0.8938 1.5480 0.0000
C 19 4.3540 4.9762 4.0237 1.5481 1.7875 0.8938
C 20 3.8757 4.3179 3.2644 2.1398 2.6001 1.2640
C 21 5.0924 5.5814 4.5164 2.3647 2.3646 1.7875
C 22 4.9489 5.6991 4.8293 1.3460 1.1076 1.2640
C 19 C 20 C 21 C 22
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C 19 0.0000
C 20 0.8937 0.0000
C 21 0.8937 1.2639 0.0000
C 22 0.8938 1.7875 1.2640 0.0000
ATOMIC CHARGES
N 1 -0.1009707625
N 2 -0.1012063909
C 3 0.1396646177
C 4 0.0626534884
C 5 0.1809554521
C 6 0.4495026413
N 7 0.0387426981
N 8 0.0387426981
C 9 0.5041984708
O 10 -0.2059992666
O 11 -0.4279412355
C 12 0.1393160158
C 13 0.0437945981
C 14 0.0437945981
C 15 0.0437945981
C 16 0.5041984708
O 17 -0.2059992666
O 18 -0.4279412355
C 19 0.1393160158
C 20 0.0437945981
C 21 0.0437945981
C 22 0.0437945981
BOND ANGLES
5 1 2 Car Nar Nar 107.992
1 2 3 Nar Nar Car 108.001
6 1 2 C2 Nar Nar 126.002
1 2 3 Nar Nar Car 108.001
2 1 5 Nar Nar Car 107.992
6 1 5 C2 Nar Car 126.006
8 6 7 Nam C2 Nam 119.997
6 7 9 C2 Nam C2 119.997
7 6 8 Nam C2 Nam 119.997
6 8 16 C2 Nam C2 120.002
2 1 6 Nar Nar C2 126.002
1 6 7 Nar C2 Nam 120.002
1 6 8 Nar C2 Nam 120.002
5 1 6 Car Nar C2 126.006
1 6 7 Nar C2 Nam 120.002
1 6 8 Nar C2 Nam 120.002
11 9 10 O3 C2 O2 120.002
10 9 11 O2 C2 O3 120.002
9 11 12 C2 O3 C3 119.997
14 12 13 C3 C3 C3 89.994
15 12 13 C3 C3 C3 179.974
13 12 14 C3 C3 C3 89.994
15 12 14 C3 C3 C3 90.000
13 12 15 C3 C3 C3 179.974
14 12 15 C3 C3 C3 90.000
18 16 17 O3 C2 O2 119.997
17 16 18 O2 C2 O3 119.997
16 18 19 C2 O3 C3 120.002
21 19 20 C3 C3 C3 90.000
22 19 20 C3 C3 C3 179.974
20 19 21 C3 C3 C3 90.000
22 19 21 C3 C3 C3 90.000
20 19 22 C3 C3 C3 179.974
21 19 22 C3 C3 C3 90.000
TORSION ANGLES
5 1 2 3 0.026
6 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
3 4 5 1 0.026
2 1 5 4 0.026
6 1 5 4 179.974
8 6 7 9 179.974
1 6 7 9 0.026
7 6 8 16 0.026
1 6 8 16 179.974
2 1 6 7 179.974
2 1 6 8 0.026
5 1 6 7 0.026
5 1 6 8 179.974
10 9 11 12 0.026
7 9 11 12 179.974
9 11 12 13 0.026
9 11 12 14 0.026
9 11 12 15 179.974
6 7 9 10 0.026
6 7 9 11 179.974
17 16 18 19 0.026
8 16 18 19 179.974
16 18 19 20 179.974
16 18 19 21 180.000
16 18 19 22 0.026
6 8 16 17 179.974
6 8 16 18 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 12 is chiral: counterclockwise
C 19 is chiral: counterclockwise
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