2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 386359
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(Cc1ccc(n2nccc2)cc1)C)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccc(cc1)n1cccn1)C)c1ccccc1C
• InChI: InChI=1S/C26H28N4O3/c1-4-29-24(32)17-26(25(29)33,22-9-6-5-8-19(22)2)16-23(31)28(3)18-20-10-12-21(13-11-20)30-15-7-14-27-30/h5-15H,4,16-18H2,1-3H3
• InChIKey: KEVZKOXZORNTHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.15
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.9082093
• LogD (pH = 7.4): 2.9082658
• Log P: 2.9082665
• 摩尔折射率: 126.9947 cm^3
• 极化性: 48.933064 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.601593
• 质子受体: 4