4-oxo-4-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-1-yl)butanoic acid

• ChemBase编号: 120888
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(n2c(nn1)cccc2)C1N(C(=O)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCCC1c1nnc2n1cccc2
• InChI: InChI=1S/C14H16N4O3/c19-12(6-7-13(20)21)17-9-3-4-10(17)14-16-15-11-5-1-2-8-18(11)14/h1-2,5,8,10H,3-4,6-7,9H2,(H,20,21)
• InChIKey: IQVHXDXTUFGJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-1-yl)butanoic acid
• IUPAC传统名: 4-oxo-4-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-1-yl)butanoic acid
• 别名: 4-(2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl)-4-oxobutanoic acid

登记号

• PubChem SID: 162215241
• PubChem CID: 56763478

理论计算性质

• Acid pKa: 3.9562838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0737503
• LogD (pH = 7.4): -3.7034347
• Log P: -0.5168282
• 摩尔折射率: 76.4731 cm^3
• 极化性: 28.210608 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true