5-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 700930
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n3ncnc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H20N6O2/c27-19-9-16(11-25(19)12-17-6-3-4-8-22-17)20(28)23-10-15-5-1-2-7-18(15)26-14-21-13-24-26/h1-8,13-14,16H,9-12H2,(H,23,28)
• InChIKey: XOLCZAUMGRFZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-2-ylmethyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(2-pyridinylmethyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.957143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13371326
• LogD (pH = 7.4): 0.15126799
• Log P: 0.15149675
• 摩尔折射率: 104.0413 cm^3
• 极化性: 39.79776 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.34
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6