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

• ChemBase编号: 123656
• 分子式: C11H8F2N2O2
• 平均质量: 238.1902264
• 单一同位素质量: 238.05538395
• SMILES: n1(c(c(cn1)C(=O)O)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H8F2N2O2/c1-6-10(11(16)17)5-14-15(6)9-3-7(12)2-8(13)4-9/h2-5H,1H3,(H,16,17)
• InChIKey: KKSVJUVNHWBSEG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218009
• PubChem CID: 45492992

理论计算性质

• Acid pKa: 3.2525918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.040049378
• LogD (pH = 7.4): -1.2369138
• Log P: 2.2016125
• 摩尔折射率: 57.2584 cm^3
• 极化性: 20.99251 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true