5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 282944
• 分子式: C8H7F5N2O3
• 平均质量: 274.144796
• 单一同位素质量: 274.03768319
• SMILES: c1(c(c(n(n1)CCO)C(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OCCn1nc(c(c1C(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H7F5N2O3/c9-6(10)4-3(7(17)18)5(8(11,12)13)14-15(4)1-2-16/h6,16H,1-2H2,(H,17,18)
• InChIKey: SFMUFFLVYUEIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• 别名: 5-(difluoromethyl)-1-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD22392257
• PubChem SID: 180668475
• PubChem CID: 71874102

理论计算性质

• Acid pKa: 3.2099655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3265917
• LogD (pH = 7.4): -2.5023062
• Log P: 0.9413747
• 摩尔折射率: 59.0731 cm^3
• 极化性: 17.198559 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.427

产品相关信息

• 纯度: 95%