3-hydroxy-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-methylbenzamide

• ChemBase编号: 446035
• 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)c1cc(c(cc1)C)O)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C21H23N3O3/c1-13-5-6-16(11-20(13)25)21(26)23-14(2)19-12-22-24(15(19)3)17-7-9-18(27-4)10-8-17/h5-12,14,25H,1-4H3,(H,23,26)
• InChIKey: PTQIPUFUZJKYBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2025175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.525995
• LogD (pH = 7.4): 3.5194254
• Log P: 3.526175
• 摩尔折射率: 106.0612 cm^3
• 极化性: 40.155354 Å^3
• 极化表面积: 76.38 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: 3.68
• LOG S: -4.43
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5