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

• ChemBase编号: 349771
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H28N6O2/c28-20-10-9-18(23-20)14-26(13-17-8-4-5-11-22-17)21(29)19-15-27(25-24-19)12-16-6-2-1-3-7-16/h4-5,8,11,15-16,18H,1-3,6-7,9-10,12-14H2,(H,23,28)/t18-/m0/s1
• InChIKey: WUXHBRLLYSTSFM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-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: 13.58485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6975895
• LogD (pH = 7.4): 1.7150339
• Log P: 1.7152615
• 摩尔折射率: 119.4558 cm^3
• 极化性: 41.439003 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 1.15
• LOG S: -3.07
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7