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

• ChemBase编号: 551255
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NC(c1c(nn(c1)C)C)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NC(c1cn(nc1C)C)C)c1ccccc1C
• InChI: InChI=1S/C24H32N4O4/c1-16-9-6-7-10-20(16)24(14-22(30)28(23(24)31)11-8-12-32-5)13-21(29)25-17(2)19-15-27(4)26-18(19)3/h6-7,9-10,15,17H,8,11-14H2,1-5H3,(H,25,29)
• InChIKey: PFLYHLICTRFFEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2300752
• LogD (pH = 7.4): 1.2307448
• Log P: 1.2307534
• 摩尔折射率: 132.8103 cm^3
• 极化性: 46.58737 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 1.47
• LOG S: -5.64
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8