1-(3-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282931
• 分子式: C12H9ClF2N2O2
• 平均质量: 286.6618664
• 单一同位素质量: 286.03206166
• SMILES: c1(n(nc(c1C(=O)O)C)c1cc(Cl)ccc1)C(F)F
• Canonical SMILES: Clc1cccc(c1)n1nc(c(c1C(F)F)C(=O)O)C
• InChI: InChI=1S/C12H9ClF2N2O2/c1-6-9(12(18)19)10(11(14)15)17(16-6)8-4-2-3-7(13)5-8/h2-5,11H,1H3,(H,18,19)
• InChIKey: MTYBPNQZMUECBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 1-(3-chlorophenyl)-5-(difluoromethyl)-3-methylpyrazole-4-carboxylic acid
• 别名: 1-(3-chlorophenyl)-5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD21602445
• PubChem SID: 180668462
• PubChem CID: 73994606

理论计算性质

• Acid pKa: 3.1356256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40099728
• LogD (pH = 7.4): -0.69862425
• Log P: 2.761151
• 摩尔折射率: 66.0337 cm^3
• 极化性: 24.81847 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.788

产品相关信息

• 纯度: 95%