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

• ChemBase编号: 283854
• 分子式: C6H6F2N2O2
• 平均质量: 176.1208464
• 单一同位素质量: 176.03973388
• SMILES: c1(n(nc(c1)C)C(F)F)C(=O)O
• Canonical SMILES: FC(n1nc(cc1C(=O)O)C)F
• InChI: InChI=1S/C6H6F2N2O2/c1-3-2-4(5(11)12)10(9-3)6(7)8/h2,6H,1H3,(H,11,12)
• InChIKey: RJMWVXOLEQPRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-(difluoromethyl)-5-methylpyrazole-3-carboxylic acid
• 别名: 1-(difluoromethyl)-3-methyl-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD04970129
• PubChem SID: 180669385
• PubChem CID: 19616497

理论计算性质

• Acid pKa: 3.4326692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0263983
• LogD (pH = 7.4): -2.3595064
• Log P: 1.0368183
• 摩尔折射率: 46.6955 cm^3
• 极化性: 12.946212 Å^3
• 极化表面积: 55.12 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): 0.826

产品相关信息

• 纯度: 95%