1-[4-(difluoromethoxy)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 272472
• 分子式: C11H9F2N3O3
• 平均质量: 269.2042664
• 单一同位素质量: 269.0611976
• SMILES: c1(nnn(c1C)c1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)n1nnc(c1C)C(=O)O)F
• InChI: InChI=1S/C11H9F2N3O3/c1-6-9(10(17)18)14-15-16(6)7-2-4-8(5-3-7)19-11(12)13/h2-5,11H,1H3,(H,17,18)
• InChIKey: GWJAQUCLJNJITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[4-(difluoromethoxy)phenyl]-5-methyl-1,2,3-triazole-4-carboxylic acid
• 别名: 1-[4-(difluoromethoxy)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

登记号

• MDL号: MFCD09260343
• PubChem SID: 164328382
• PubChem CID: 43145918

理论计算性质

• Acid pKa: 2.8477128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0905964
• LogD (pH = 7.4): -0.7998947
• Log P: 2.69027
• 摩尔折射率: 61.2827 cm^3
• 极化性: 22.823425 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.238

产品相关信息

• 纯度: 95%