N-[(2-ethyl-3-methyl-1H-indol-5-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: 539657
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C20H25N5O2/c1-4-16-12(2)15-9-13(5-7-17(15)22-16)10-21-19(26)14-6-8-18-23-24(3)20(27)25(18)11-14/h5,7,9,14,22H,4,6,8,10-11H2,1-3H3,(H,21,26)
• InChIKey: JMQAIZZYVFFOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-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-methyl-1H-indol-5-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-methyl-1H-indol-5-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: 15.6325655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.413191
• LogD (pH = 7.4): 2.413191
• Log P: 2.413191
• 摩尔折射率: 103.6741 cm^3
• 极化性: 40.287193 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: -0.01
• LOG S: -3.18
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 4