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

• ChemBase编号: 616515
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(Cc1n[nH]c(c1)CCC)C)c1c(OC)cccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCCOC)c1ccccc1OC)C
• InChI: InChI=1S/C25H34N4O5/c1-5-9-18-14-19(27-26-18)17-28(2)22(30)15-25(20-10-6-7-11-21(20)34-4)16-23(31)29(24(25)32)12-8-13-33-3/h6-7,10-11,14H,5,8-9,12-13,15-17H2,1-4H3,(H,26,27)
• InChIKey: HHOLEFVDZCSVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyphenyl)-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-methoxyphenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(2-methoxyphenyl)-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: 14.400018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3596985
• LogD (pH = 7.4): 1.359838
• Log P: 1.3598398
• 摩尔折射率: 128.6552 cm^3
• 极化性: 49.278324 Å^3
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.37
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 8