2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 452199
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1cn(nc1)C)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C)C
• InChI: InChI=1S/C27H30N4O3/c1-20-9-7-8-12-23(20)27(15-24(32)29(2)14-13-22-17-28-30(3)18-22)16-25(33)31(26(27)34)19-21-10-5-4-6-11-21/h4-12,17-18H,13-16,19H2,1-3H3
• InChIKey: KUSGVXCGAZDBSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9065323
• LogD (pH = 7.4): 2.9066331
• Log P: 2.9066343
• 摩尔折射率: 142.1554 cm^3
• 极化性: 50.020607 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 8