2-(4H-1,2,4-triazol-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 863176
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cc(n2cnnc2)ncc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccnc(c2)n2cnnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H20N6O/c1-12-6-16(19-17(7-12)13(2)14(3)25-19)9-22-20(27)15-4-5-21-18(8-15)26-10-23-24-11-26/h4-8,10-11,25H,9H2,1-3H3,(H,22,27)
• InChIKey: NZOLHZGCKLXLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4H-1,2,4-triazol-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-(1,2,4-triazol-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• 别名: 2-(4H-1,2,4-triazol-4-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.497204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2763698
• LogD (pH = 7.4): 2.2766953
• Log P: 2.2766993
• 摩尔折射率: 117.2855 cm^3
• 极化性: 39.72266 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4