1-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 354748
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C20H26N6O2/c27-19-7-6-16(22-19)13-25(12-15-8-10-21-11-9-15)20(28)18-14-26(24-23-18)17-4-2-1-3-5-17/h8-11,14,16-17H,1-7,12-13H2,(H,22,27)/t16-/m0/s1
• InChIKey: QJQMCJTXIPLEJI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.644932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2091764
• LogD (pH = 7.4): 1.317157
• Log P: 1.3187768
• 摩尔折射率: 115.2472 cm^3
• 极化性: 39.603004 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.87
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6