2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 655249
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)Cc1cc(O)ccc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C21H23N3O3/c1-14(23-21(26)12-16-5-4-6-18(25)11-16)20-13-22-24(15(20)2)17-7-9-19(27-3)10-8-17/h4-11,13-14,25H,12H2,1-3H3,(H,23,26)
• InChIKey: IPCGZGGEOPFDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• 别名: 2-(3-hydroxyphenyl)-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.438082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.992775
• LogD (pH = 7.4): 2.9889808
• Log P: 2.992919
• 摩尔折射率: 105.0714 cm^3
• 极化性: 40.44857 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.2
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6