1-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 283649
• 分子式: C7H5F5N2O2
• 平均质量: 244.118816
• 单一同位素质量: 244.02711851
• SMILES: n1(c(cc(n1)C(F)(F)F)C(=O)O)CC(F)F
• Canonical SMILES: FC(Cn1nc(cc1C(=O)O)C(F)(F)F)F
• InChI: InChI=1S/C7H5F5N2O2/c8-5(9)2-14-3(6(15)16)1-4(13-14)7(10,11)12/h1,5H,2H2,(H,15,16)
• InChIKey: GKWRSEBOHQHGNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08696530
• PubChem SID: 180669180
• PubChem CID: 19622818

理论计算性质

• Acid pKa: 3.255296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.516513
• LogD (pH = 7.4): -1.7264773
• Log P: 1.7087245
• 摩尔折射率: 52.2572 cm^3
• 极化性: 14.72441 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

• 疏水性(logP): 1.745

产品相关信息

• 纯度: 95%