2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 348614
• 分子式: C24H32ClN5O3
• 平均质量: 473.99558
• 单一同位素质量: 473.21936759
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1c(Cl)cccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl)C
• InChI: InChI=1S/C24H32ClN5O3/c1-5-8-17-13-18(27-26-17)16-29(4)21(31)14-24(19-9-6-7-10-20(19)25)15-22(32)30(23(24)33)12-11-28(2)3/h6-7,9-10,13H,5,8,11-12,14-16H2,1-4H3,(H,26,27)
• InChIKey: JUDANWGZQHOTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.400021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7682993
• LogD (pH = 7.4): 0.97869617
• Log P: 2.127216
• 摩尔折射率: 129.107 cm^3
• 极化性: 49.455994 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.7
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7