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

• ChemBase编号: 422847
• 分子式: C24H31ClN4O4
• 平均质量: 474.98034
• 单一同位素质量: 474.20338317
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(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)CCCOC)c1ccccc1Cl)C
• InChI: InChI=1S/C24H31ClN4O4/c1-4-8-17-13-18(27-26-17)16-28(2)21(30)14-24(19-9-5-6-10-20(19)25)15-22(31)29(23(24)32)11-7-12-33-3/h5-6,9-10,13H,4,7-8,11-12,14-16H2,1-3H3,(H,26,27)
• InChIKey: FAMLKCLSHFVZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-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-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-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): 2.1214144
• LogD (pH = 7.4): 2.121554
• Log P: 2.1215558
• 摩尔折射率: 126.9968 cm^3
• 极化性: 48.64598 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.83
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 8