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Chemical ID: 7160116
Chemical ID:
7160116
Name [?]:
3-(4-nitropyrazol-1-yl)-N-(4-tert-butylcyclohexyl)-propanamide
SMILES [?]:
CC(C)(C)C1CCC(CC1)NC(=O)CCn2cc(cn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H26N4O3/c1-16(2,3)12-4-6-13(7-5-12)18-15(21)8-9-19-11-14(10-17-19)20(22)23/h10-13H,4-9H2,1-3H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,10,7,9,14,15,19,17,5,8,18,12,2,20,11,16,21,13,22,23/E:(1,2,3)(4,5)(6,7)(22,23)/CRV:20.5/rA:23nCCCCCCCCCCNCOCCNCCCNN+OO-/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;s16d19;s18;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H26N4O3 |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.36625 |
Area: | 555.136 |
Solvation: | -7.51216 |
Coulombic: | -38.1328 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 322.403 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.04 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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