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

• ChemBase编号: 378542
• 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)NCc2ccc(n3ncnc3)cc2)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H20N6O2/c27-19-8-17(12-25(19)11-16-2-1-7-21-9-16)20(28)23-10-15-3-5-18(6-4-15)26-14-22-13-24-26/h1-7,9,13-14,17H,8,10-12H2,(H,23,28)
• InChIKey: INEYVXPYEHHCNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0023472903
• LogD (pH = 7.4): 0.069013976
• Log P: 0.07002486
• 摩尔折射率: 104.5635 cm^3
• 极化性: 39.795628 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