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

• ChemBase编号: 387733
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)C)cc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc(cc1)n1cccn1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H30N4O2/c1-20-4-6-21(7-5-20)18-26(14-12-24(31)28-26)15-13-25(32)29(2)19-22-8-10-23(11-9-22)30-17-3-16-27-30/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,28,31)
• InChIKey: LQXDQRIWNKINRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3847833
• LogD (pH = 7.4): 3.3848398
• Log P: 3.3848405
• 摩尔折射率: 126.3554 cm^3
• 极化性: 48.87116 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8