5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 244133
• 分子式: C9H12F2N2O2
• 平均质量: 218.2005864
• 单一同位素质量: 218.08668407
• SMILES: c1(c(cnn1CC(C)C)C(=O)O)C(F)F
• Canonical SMILES: FC(c1n(CC(C)C)ncc1C(=O)O)F
• InChI: InChI=1S/C9H12F2N2O2/c1-5(2)4-13-7(8(10)11)6(3-12-13)9(14)15/h3,5,8H,4H2,1-2H3,(H,14,15)
• InChIKey: OYFBYMFSYFWNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
• 别名: 5-(difluoromethyl)-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

登记号

• MDL号: MFCD17240902
• PubChem SID: 164300043
• PubChem CID: 62891958

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.3395011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53644764
• LogD (pH = 7.4): -1.8061111
• Log P: 1.612081
• 摩尔折射率: 60.9233 cm^3
• 极化性: 18.283833 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4

分子性质

理化性质

• 熔点: 99 - 101°C
• 疏水性(logP): 1.613

产品相关信息

• 纯度: 95%