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

• ChemBase编号: 282946
• 分子式: C6H3F5N2O2
• 平均质量: 230.092236
• 单一同位素质量: 230.01146845
• SMILES: c1(c(n[nH]c1C(F)F)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c([nH]nc1C(F)(F)F)C(F)F
• InChI: InChI=1S/C6H3F5N2O2/c7-4(8)2-1(5(14)15)3(13-12-2)6(9,10)11/h4H,(H,12,13)(H,14,15)
• InChIKey: OEISKAOFWXITBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392259
• PubChem SID: 180668477
• PubChem CID: 69129310

理论计算性质

• Acid pKa: 3.2144792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7554293
• LogD (pH = 7.4): -1.9273582
• Log P: 1.5078006
• 摩尔折射率: 37.5648 cm^3
• 极化性: 13.082588 Å^3
• 极化表面积: 65.98 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): 0.759

产品相关信息

• 纯度: 95%