2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]phenyl}-2-hydroxyacetic acid

• ChemBase编号: 609940
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1(c2c(ccc(c2)C)c2ccc(C(C(=O)O)O)cc2)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ccc(cc1)C(C(=O)O)O
• InChI: InChI=1S/C20H20N2O3/c1-12-4-9-17(18(10-12)22-14(3)11-13(2)21-22)15-5-7-16(8-6-15)19(23)20(24)25/h4-11,19,23H,1-3H3,(H,24,25)
• InChIKey: YZWIMVUACGGMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]phenyl}-2-hydroxyacetic acid
• IUPAC传统名: {4-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]phenyl}(hydroxy)acetic acid
• 别名: [2'-(3,5-dimethyl-1H-pyrazol-1-yl)-4'-methylbiphenyl-4-yl](hydroxy)acetic acid

理论计算性质

JChem

• 极化性: 38.45667 Å^3
• 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: 3.919566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8189725
• LogD (pH = 7.4): 0.23516831
• Log P: 3.1198864
• 摩尔折射率: 96.9841 cm^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: 4.16
• LOG S: -4.81