N-(propan-2-yl)-1-[(1s,4s)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 313849
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC/C=C/c2ccc(N(C)C)cc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC/C=C/c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C23H34N6O/c1-17(2)25-23(30)22-16-29(27-26-22)21-13-9-19(10-14-21)24-15-5-6-18-7-11-20(12-8-18)28(3)4/h5-8,11-12,16-17,19,21,24H,9-10,13-15H2,1-4H3,(H,25,30)/b6-5+/t19-,21+
• InChIKey: OVJVTLXJJLGFTJ-ZYVYJDARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[cis-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)cyclohexyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.847765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14895074
• LogD (pH = 7.4): 1.0466939
• Log P: 3.434463
• Molar Refractivity: 134.5645 cm^3
• Polarizability: 46.166237 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.87
• LOG S: -5.63
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 6