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

• ChemBase编号: 282928
• 分子式: C12H10F2N2O2
• 平均质量: 252.2168064
• 单一同位素质量: 252.07103401
• SMILES: c1(n(nc(c1C(=O)O)C)c1ccccc1)C(F)F
• Canonical SMILES: FC(c1c(C(=O)O)c(nn1c1ccccc1)C)F
• InChI: InChI=1S/C12H10F2N2O2/c1-7-9(12(17)18)10(11(13)14)16(15-7)8-5-3-2-4-6-8/h2-6,11H,1H3,(H,17,18)
• InChIKey: QXZKLXFLHWLUHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21602442
• PubChem SID: 180668459
• PubChem CID: 73994603

理论计算性质

• Acid pKa: 3.1356564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20304301
• LogD (pH = 7.4): -1.3026682
• Log P: 2.1571064
• 摩尔折射率: 61.2289 cm^3
• 极化性: 22.854908 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

• 熔点: 206 - 208°C
• 疏水性(logP): 2.064

产品相关信息

• 纯度: 95%