3-{1-[3-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

• ChemBase编号: 587142
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(C(O)C)ccc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1cccc(c1)C(O)C
• InChI: InChI=1S/C16H20N2O3/c1-10-15(7-8-16(20)21)11(2)18(17-10)14-6-4-5-13(9-14)12(3)19/h4-6,9,12,19H,7-8H2,1-3H3,(H,20,21)
• InChIKey: AWUZGSFAYYHZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[3-(1-hydroxyethyl)phenyl]-3,5-dimethylpyrazol-4-yl}propanoic acid
• 别名: 3-{1-[3-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2695804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.830214
• LogD (pH = 7.4): -0.8904928
• Log P: 1.8778601
• 摩尔折射率: 81.3042 cm^3
• 极化性: 31.25884 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.46
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5