2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 840274
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(Cc1ccc(n2nccc2)cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(Cc2ccc(cc2)n2cccn2)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C25H26N4O4/c1-27(17-18-9-11-19(12-10-18)29-14-6-13-26-29)22(30)15-25(16-23(31)28(2)24(25)32)20-7-4-5-8-21(20)33-3/h4-14H,15-17H2,1-3H3
• InChIKey: HPVZLHQBPNOYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[3-(2-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.552507
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8803086
• LogD (pH = 7.4): 1.8803651
• Log P: 1.8803658
• 摩尔折射率: 123.6681 cm^3
• 极化性: 47.848484 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.56
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6