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

• ChemBase编号: 123655
• 分子式: C11H9FN2O2
• 平均质量: 220.1997632
• 单一同位素质量: 220.06480576
• SMILES: c1(c(n(nc1)c1cc(F)ccc1)C)C(=O)O
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H9FN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-3-8(12)5-9/h2-6H,1H3,(H,15,16)
• InChIKey: NMYPNJABHZPXDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218008
• PubChem CID: 22227953

理论计算性质

• Acid pKa: 3.252629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18274353
• LogD (pH = 7.4): -1.3796141
• Log P: 2.0589106
• 摩尔折射率: 57.042 cm^3
• 极化性: 21.209955 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