2-(4-acetylphenoxy)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 747408
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1(c(c(cn1)C(NC(=O)COc1ccc(C(=O)C)cc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H25N3O3/c1-15-7-5-6-8-22(15)26-17(3)21(13-24-26)16(2)25-23(28)14-29-20-11-9-19(10-12-20)18(4)27/h5-13,16H,14H2,1-4H3,(H,25,28)
• InChIKey: BVUAZNREWOJSIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2076945
• LogD (pH = 7.4): 3.2077866
• Log P: 3.2077882
• 摩尔折射率: 113.3115 cm^3
• 极化性: 43.507103 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.21
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7