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

• ChemBase编号: 242856
• 分子式: C6H6F2N2O2
• 平均质量: 176.1208464
• 单一同位素质量: 176.03973388
• SMILES: c1(c(nn(c1)C)C(F)F)C(=O)O
• Canonical SMILES: Cn1nc(c(c1)C(=O)O)C(F)F
• InChI: InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
• InChIKey: RLOHOBNEYHBZID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11865267
• PubChem SID: 164298766
• PubChem CID: 18983008

理论计算性质

• Acid pKa: 3.3360658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5441595
• LogD (pH = 7.4): -2.8135502
• Log P: 0.60473293
• 摩尔折射率: 46.9479 cm^3
• 极化性: 12.937912 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

• 熔点: 199 - 201°C
• 疏水性(logP): 0.156

产品相关信息

• 纯度: 95%