[3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol

• ChemBase编号: 240495
• 分子式: C8H11F2N3O
• 平均质量: 203.1892464
• 单一同位素质量: 203.08701843
• SMILES: c1(n2c(nn1)CCC(C2)CO)C(F)F
• Canonical SMILES: OCC1CCc2n(C1)c(nn2)C(F)F
• InChI: InChI=1S/C8H11F2N3O/c9-7(10)8-12-11-6-2-1-5(4-14)3-13(6)8/h5,7,14H,1-4H2
• InChIKey: BICGQXHESLPYMP-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]pyridin-6-yl]methanol
• IUPAC传统名: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol
• 别名: [3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanol

登记号

• MDL号: MFCD22392155
• PubChem SID: 164296405
• PubChem CID: 71756566

理论计算性质

• Acid pKa: 15.420763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57992864
• LogD (pH = 7.4): -0.57977575
• Log P: -0.5797738
• 摩尔折射率: 46.9437 cm^3
• 极化性: 16.74704 Å^3
• 极化表面积: 50.94 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

• 疏水性(logP): -1.511

产品相关信息

• 纯度: 95%