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

• ChemBase编号: 282943
• 分子式: C8H7F5N2O2
• 平均质量: 258.145396
• 单一同位素质量: 258.04276857
• SMILES: c1(c(c(n(n1)CC)C(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: CCn1nc(c(c1C(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H7F5N2O2/c1-2-15-4(6(9)10)3(7(16)17)5(14-15)8(11,12)13/h6H,2H2,1H3,(H,16,17)
• InChIKey: ZTGMJCHTVFENOR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392256
• PubChem SID: 180668474
• PubChem CID: 71874103

理论计算性质

• Acid pKa: 3.2102203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27944443
• LogD (pH = 7.4): -1.455351
• Log P: 1.9882847
• 摩尔折射率: 57.5294 cm^3
• 极化性: 16.431358 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): 0.794

产品相关信息

• 纯度: 95%