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

• ChemBase编号: 421412
• 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)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H26N6O2/c27-19-10-9-16(22-19)13-25(12-15-6-4-5-11-21-15)20(28)18-14-26(24-23-18)17-7-2-1-3-8-17/h4-6,11,14,16-17H,1-3,7-10,12-13H2,(H,22,27)/t16-/m0/s1
• InChIKey: PYBGMUMWLDEQQR-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-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.652145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3825768
• LogD (pH = 7.4): 1.4000212
• Log P: 1.4002488
• 摩尔折射率: 114.725 cm^3
• 极化性: 39.604073 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: -3.18
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6