3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase编号: 239126
• 分子式: C8H9F2N3O2
• 平均质量: 217.1727664
• 单一同位素质量: 217.06628298
• SMILES: n12c(nnc1CCC(C2)C(=O)O)C(F)F
• Canonical SMILES: OC(=O)C1CCc2n(C1)c(nn2)C(F)F
• InChI: InChI=1S/C8H9F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h4,6H,1-3H2,(H,14,15)
• InChIKey: NKZZIJAHOJMTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• 别名: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

登记号

• MDL号: MFCD22378679
• PubChem SID: 164295036
• PubChem CID: 71756335

理论计算性质

• Acid pKa: 3.7478895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9256954
• LogD (pH = 7.4): -3.4574673
• Log P: -0.17097278
• 摩尔折射率: 46.7281 cm^3
• 极化性: 16.933615 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 215 - 217°C
• 疏水性(logP): -1.063

产品相关信息

• 纯度: 95%