3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 557619
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: n1(nccc1)c1ccc(CNC(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCc2ccc(cc2)n2cccn2)CCC(=O)N1
• InChI: InChI=1S/C25H28N4O3/c1-32-22-9-5-19(6-10-22)17-25(14-12-24(31)28-25)13-11-23(30)26-18-20-3-7-21(8-4-20)29-16-2-15-27-29/h2-10,15-16H,11-14,17-18H2,1H3,(H,26,30)(H,28,31)
• InChIKey: REEFYBDFHZAXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.278854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4900146
• LogD (pH = 7.4): 2.490071
• Log P: 2.4900718
• 摩尔折射率: 122.8807 cm^3
• 极化性: 47.77336 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.73
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8