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

• ChemBase编号: 387107
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1n[nH]c(c1)C)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H28N4O3/c1-18-9-7-8-12-22(18)26(14-23(31)29(3)17-21-13-19(2)27-28-21)15-24(32)30(25(26)33)16-20-10-5-4-6-11-20/h4-13H,14-17H2,1-3H3,(H,27,28)
• InChIKey: YNDJTCIRYWCHFU-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-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.482882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7751667
• LogD (pH = 7.4): 2.7753282
• Log P: 2.7753303
• 摩尔折射率: 126.8119 cm^3
• 极化性: 48.18084 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.69
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 7