5-tert-butyl-1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 114949
• 分子式: C14H14F2N2O2
• 平均质量: 280.2699664
• 单一同位素质量: 280.10233414
• SMILES: n1(nc(cc1C(C)(C)C)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)c1nn(c(c1)C(C)(C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H14F2N2O2/c1-14(2,3)12-7-11(13(19)20)17-18(12)8-4-5-9(15)10(16)6-8/h4-7H,1-3H3,(H,19,20)
• InChIKey: NILWMKWVGZKAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-tert-butyl-1-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
• 别名: 5-tert-butyl-1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid; 5-(tert-butyl)-1-(3,4-difluorophenyl)-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD13176405
• PubChem SID: 162099840
• PubChem CID: 45495912

理论计算性质

• Acid pKa: 3.1655529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5425149
• LogD (pH = 7.4): 0.40150067
• Log P: 3.852959
• 摩尔折射率: 70.2801 cm^3
• 极化性: 26.44611 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

• 分配系数: 3.013

产品相关信息

• 纯度: 95+%