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

• ChemBase编号: 556781
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c2cc(C(=O)N3CC(Cc4cc(C(=O)N)ccc4)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H20N6O2/c21-19(27)16-3-1-2-14(9-16)8-15-5-7-25(11-15)20(28)17-4-6-22-18(10-17)26-12-23-24-13-26/h1-4,6,9-10,12-13,15H,5,7-8,11H2,(H2,21,27)
• InChIKey: KWVXQCJFSCCKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3-pyrrolidinyl}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): 0.6502064
• LogD (pH = 7.4): 0.6505155
• Log P: 0.6505194
• 摩尔折射率: 117.038 cm^3
• 极化性: 38.732815 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: -0.72
• LOG S: -2.64
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5