N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase编号: 378103
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCc2n(C1)c(=O)n(n2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-5-17-13(3)16-9-12(2)8-15(19(16)23-17)10-22-20(27)14-6-7-18-24-25(4)21(28)26(18)11-14/h8-9,14,23H,5-7,10-11H2,1-4H3,(H,22,27)
• InChIKey: XDXPOLZFCGVFJB-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-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.679684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9266124
• LogD (pH = 7.4): 2.9266124
• Log P: 2.9266124
• 摩尔折射率: 108.7153 cm^3
• 极化性: 42.051155 Å^3
• 极化表面积: 80.8 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: 3
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.37
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 4