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

• ChemBase编号: 427266
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccc(n2nccc2)cc1)C)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2ccc(cc2)n2cccn2)C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H28N4O4/c1-29(18-19-4-8-21(9-5-19)30-15-3-14-28-30)24(32)16-27(20-6-12-23(35-2)13-7-20)17-25(33)31(26(27)34)22-10-11-22/h3-9,12-15,22H,10-11,16-18H2,1-2H3
• InChIKey: LUOJDFIBPDPXJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.345873
• LogD (pH = 7.4): 2.3459296
• Log P: 2.3459303
• 摩尔折射率: 130.8793 cm^3
• 极化性: 50.802185 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -5.24
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7