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

• ChemBase编号: 773272
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cnn(c1)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C28H32N4O4/c1-21-9-6-7-12-24(21)28(16-26(34)32(27(28)35)13-8-14-36-2)15-25(33)29-17-23-18-30-31(20-23)19-22-10-4-3-5-11-22/h3-7,9-12,18,20H,8,13-17,19H2,1-2H3,(H,29,33)
• InChIKey: YLYMATLIVGBDJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.41

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.319317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4072134
• LogD (pH = 7.4): 2.4072804
• Log P: 2.4072814
• 摩尔折射率: 148.4126 cm^3
• 极化性: 52.55971 Å^3
• 极化表面积: 93.53 Å^2