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

• ChemBase编号: 282921
• 分子式: C8H9F3N2O2
• 平均质量: 222.1644696
• 单一同位素质量: 222.0616122
• SMILES: c1(c(c(nn1CC)C)C(=O)O)C(F)(F)F
• Canonical SMILES: CCn1nc(c(c1C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C8H9F3N2O2/c1-3-13-6(8(9,10)11)5(7(14)15)4(2)12-13/h3H2,1-2H3,(H,14,15)
• InChIKey: KBNZNCLASYOMOT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22369997
• PubChem SID: 180668452
• PubChem CID: 72127192

理论计算性质

• Acid pKa: 3.1261384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0437301
• LogD (pH = 7.4): -2.1194425
• Log P: 1.1967429
• 摩尔折射率: 57.4089 cm^3
• 极化性: 16.370352 Å^3
• 极化表面积: 55.12 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): 0.868

产品相关信息

• 纯度: 95%