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

• ChemBase编号: 282942
• 分子式: C7H5F5N2O2
• 平均质量: 244.118816
• 单一同位素质量: 244.02711851
• SMILES: c1(c(c(n(n1)C)C(F)F)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(C(F)F)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C7H5F5N2O2/c1-14-3(5(8)9)2(6(15)16)4(13-14)7(10,11)12/h5H,1H3,(H,15,16)
• InChIKey: HJJGDSOAEGXMJW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22392255
• PubChem SID: 180668473
• PubChem CID: 71874104

理论计算性质

• Acid pKa: 3.2106884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63581496
• LogD (pH = 7.4): -1.8120755
• Log P: 1.6314768
• 摩尔折射率: 52.7808 cm^3
• 极化性: 14.717596 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): 0.265

产品相关信息

• 纯度: 95%