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

• ChemBase编号: 282945
• 分子式: C12H7F5N2O2
• 平均质量: 306.188196
• 单一同位素质量: 306.04276857
• SMILES: c1(c(n(nc1C(F)(F)F)c1ccccc1)C(F)F)C(=O)O
• Canonical SMILES: FC(c1c(C(=O)O)c(nn1c1ccccc1)C(F)(F)F)F
• InChI: InChI=1S/C12H7F5N2O2/c13-10(14)8-7(11(20)21)9(12(15,16)17)18-19(8)6-4-2-1-3-5-6/h1-5,10H,(H,20,21)
• InChIKey: NFUVPXZDMFZTEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392258
• PubChem SID: 180668476
• PubChem CID: 71874101

理论计算性质

• Acid pKa: 3.2018902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0139003
• LogD (pH = 7.4): -0.15567802
• Log P: 3.2894351
• 摩尔折射率: 62.2391 cm^3
• 极化性: 22.605867 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.204

产品相关信息

• 纯度: 95%