2-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}phenol

• ChemBase编号: 617283
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1(nc(c(c1C)c1c(O)cccc1)C)c1cc(c(cc1)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)n1nc(c(c1C)c1ccccc1O)C
• InChI: InChI=1S/C19H20N2O3/c1-12-19(16-6-4-5-7-17(16)23)13(2)21(20-12)15-8-9-18(24-3)14(10-15)11-22/h4-10,22-23H,11H2,1-3H3
• InChIKey: LAMOMPIDXBEQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}phenol
• IUPAC传统名: 2-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl}phenol
• 别名: 2-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.391553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.807965
• LogD (pH = 7.4): 2.8042495
• Log P: 2.8086348
• 摩尔折射率: 94.5571 cm^3
• 极化性: 37.477276 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.77
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4