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

• ChemBase编号: 282924
• 分子式: C6H5F3N2O2
• 平均质量: 194.1113096
• 单一同位素质量: 194.03031207
• SMILES: c1(c(c([nH]n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(C)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O2/c1-2-3(5(12)13)4(11-10-2)6(7,8)9/h1H3,(H,10,11)(H,12,13)
• InChIKey: AHUBQVNLBWQHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11226745
• PubChem SID: 180668455
• PubChem CID: 33778281

理论计算性质

• Acid pKa: 3.1258254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.94895303
• LogD (pH = 7.4): -2.0593266
• Log P: 1.3982729
• 摩尔折射率: 37.753 cm^3
• 极化性: 12.934854 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.833

产品相关信息

• 纯度: 95%