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

• ChemBase编号: 594068
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2nnc3n2CCCC3)c2c(N1)cccc2
• InChI: InChI=1S/C16H17N5O2/c22-14-9-12(10-5-1-2-6-11(10)17-14)18-16(23)15-20-19-13-7-3-4-8-21(13)15/h1-2,5-6,12H,3-4,7-9H2,(H,17,22)(H,18,23)
• InChIKey: NLNYVGYYPHFPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.365204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32471895
• LogD (pH = 7.4): 0.32478502
• Log P: 0.32479012
• 摩尔折射率: 86.8011 cm^3
• 极化性: 31.222994 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.97
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2