2-fluoro-5-[4-(2-hydroxyethyl)-1H-pyrazol-1-yl]benzoic acid

• ChemBase编号: 517671
• 分子式: C12H11FN2O3
• 平均质量: 250.2257432
• 单一同位素质量: 250.07537044
• SMILES: n1(ncc(c1)CCO)c1cc(C(=O)O)c(cc1)F
• Canonical SMILES: OCCc1cnn(c1)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C12H11FN2O3/c13-11-2-1-9(5-10(11)12(17)18)15-7-8(3-4-16)6-14-15/h1-2,5-7,16H,3-4H2,(H,17,18)
• InChIKey: QSXAZTQIWPSHLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1618369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94185376
• LogD (pH = 7.4): -2.0728884
• Log P: 1.2263148
• 摩尔折射率: 63.4632 cm^3
• 极化性: 23.700043 Å^3

Provided by Chembridge

• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.79