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

• ChemBase编号: 282939
• 分子式: C8H6F6N2O2
• 平均质量: 276.1358592
• 单一同位素质量: 276.03334676
• SMILES: c1(c(nn(c1C(F)(F)F)CC)C(F)(F)F)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C(F)(F)F)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6F6N2O2/c1-2-16-5(8(12,13)14)3(6(17)18)4(15-16)7(9,10)11/h2H2,1H3,(H,17,18)
• InChIKey: LOLMTTJIIBVHHI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22196673
• PubChem SID: 180668470
• PubChem CID: 72127187

理论计算性质

• Acid pKa: 3.1710246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17254908
• LogD (pH = 7.4): -0.97336215
• Log P: 2.477045
• 摩尔折射率: 58.4191 cm^3
• 极化性: 16.484013 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

• 熔点: 89 - 91°C
• 疏水性(logP): 1.002

产品相关信息

• 纯度: 95%