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

• ChemBase编号: 395274
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cn(nc1)C)C)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(Cc2cnn(c2)C)C)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C24H32N4O4/c1-17(2)10-11-28-22(30)13-24(23(28)31,19-6-8-20(32-5)9-7-19)12-21(29)26(3)15-18-14-25-27(4)16-18/h6-9,14,16-17H,10-13,15H2,1-5H3
• InChIKey: FBUIWCDITBBFRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8332452
• LogD (pH = 7.4): 1.8333244
• Log P: 1.8333255
• 摩尔折射率: 132.632 cm^3
• 极化性: 46.72509 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.68
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7