N-(2-methylpropyl)-1-[(1s,4s)-4-(4-methoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 676990
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2ccc(cc2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)12-22-21(28)19-13-26(25-24-19)17-8-6-16(7-9-17)23-20(27)15-4-10-18(29-3)11-5-15/h4-5,10-11,13-14,16-17H,6-9,12H2,1-3H3,(H,22,28)(H,23,27)/t16-,17+
• InChIKey: ZREXDBRXHBMYGZ-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[(1s,4s)-4-(4-methoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[(1s,4s)-4-(4-methoxybenzamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-{cis-4-[(4-methoxybenzoyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5457191
• LogD (pH = 7.4): 2.5457015
• Log P: 2.5457199
• Molar Refractivity: 121.5844 cm^3
• Polarizability: 41.688705 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -5.55
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5