N-[(2-ethyl-5-fluoro-3-methyl-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: 549441
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCc2n(C1)c(=O)n(n2)C)F
• InChI: InChI=1S/C20H24FN5O2/c1-4-16-11(2)15-8-14(21)7-13(18(15)23-16)9-22-19(27)12-5-6-17-24-25(3)20(28)26(17)10-12/h7-8,12,23H,4-6,9-10H2,1-3H3,(H,22,27)
• InChIKey: TVEUUIVLQJHMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-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-5-fluoro-3-methyl-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-5-fluoro-3-methyl-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: 14.943536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.555893
• LogD (pH = 7.4): 2.555893
• Log P: 2.555893
• 摩尔折射率: 103.8905 cm^3
• 极化性: 39.96768 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: 0.12
• LOG S: -3.42
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 4