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

• ChemBase编号: 676990
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-(4-methoxybenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-(4-methoxybenzamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{cis-4-[(4-methoxybenzoyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5457191
• LogD (pH = 7.4): 2.5457015
• Log P: 2.5457199
• 摩尔折射率: 121.5844 cm^3
• 极化性: 41.688705 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.55
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5