3-({1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 849721
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c2nc(C(=O)N3CC(Cc4cc(C(=O)N)ccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H20N6O2/c21-19(27)16-4-1-3-14(10-16)9-15-7-8-25(11-15)20(28)17-5-2-6-18(24-17)26-12-22-23-13-26/h1-6,10,12-13,15H,7-9,11H2,(H2,21,27)
• InChIKey: MBEJGIFJESSHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-[(1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}pyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0362673
• LogD (pH = 7.4): 1.0363685
• Log P: 1.0363697
• 摩尔折射率: 116.666 cm^3
• 极化性: 38.737804 Å^3
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5