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

• ChemBase编号: 863922
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N(Cc1cn(nc1)c1ccccc1)C)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-22(11-14-10-20-25(12-14)16-6-4-3-5-7-16)18(26)15-8-9-17-21-23(2)19(27)24(17)13-15/h3-7,10,12,15H,8-9,11,13H2,1-2H3
• InChIKey: MCPKNQQWOQKFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-3-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-3-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• 别名: N,2-dimethyl-3-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3883873
• LogD (pH = 7.4): 1.3884181
• Log P: 1.3884184
• 摩尔折射率: 101.1311 cm^3
• 极化性: 38.651886 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -1.2
• LOG S: -2.16
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 4