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

• ChemBase编号: 399915
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cc(n2cnnc2)ncc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C21H22N6O/c1-4-18-14(3)17-8-13(2)7-16(20(17)26-18)10-23-21(28)15-5-6-22-19(9-15)27-11-24-25-12-27/h5-9,11-12,26H,4,10H2,1-3H3,(H,23,28)
• InChIKey: HUDBHDIGGNHSFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7988923
• LogD (pH = 7.4): 2.7992175
• Log P: 2.7992218
• 摩尔折射率: 121.8095 cm^3
• 极化性: 41.565094 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.18
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5