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

• ChemBase编号: 379250
• 分子式: C21H21ClN6O2
• 平均质量: 424.88344
• 单一同位素质量: 424.14145162
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccccn1
• InChI: InChI=1S/C21H21ClN6O2/c22-18-7-2-1-5-15(18)11-28-14-19(25-26-28)21(30)27(12-16-6-3-4-10-23-16)13-17-8-9-20(29)24-17/h1-7,10,14,17H,8-9,11-13H2,(H,24,29)/t17-/m0/s1
• InChIKey: VUIQFEHBNCJIMS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-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: 13.521004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9118241
• LogD (pH = 7.4): 1.9292684
• Log P: 1.9294959
• 摩尔折射率: 123.1282 cm^3
• 极化性: 42.604073 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: 0.98
• LOG S: -3.11
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7