2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid

• ChemBase编号: 695831
• 分子式: C11H9FN2O2
• 平均质量: 220.1997632
• 单一同位素质量: 220.06480576
• SMILES: c1(cc(c2cn(nc2)C)ccc1F)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C11H9FN2O2/c1-14-6-8(5-13-14)7-2-3-10(12)9(4-7)11(15)16/h2-6H,1H3,(H,15,16)
• InChIKey: XDMCZHXKRGOPBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid
• IUPAC传统名: 2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
• 别名: 2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2228618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4181512
• LogD (pH = 7.4): -1.5948253
• Log P: 1.6647376
• 摩尔折射率: 67.5702 cm^3
• 极化性: 21.847712 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.37
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 2