3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methylpropanamide

• ChemBase编号: 347510
• 分子式: C27H31ClN4O2
• 平均质量: 479.01364
• 单一同位素质量: 478.21355393
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(Cl)cc2)C)ccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H31ClN4O2/c1-19-15-20(2)32(30-19)24-6-4-5-22(16-24)18-31(3)26(34)12-14-27(13-11-25(33)29-27)17-21-7-9-23(28)10-8-21/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,29,33)
• InChIKey: CKMDKNVWXSQUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methylpropanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.687229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.805081
• LogD (pH = 7.4): 3.8063786
• Log P: 3.8063953
• 摩尔折射率: 135.8602 cm^3
• 极化性: 52.48281 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: 4.04
• LOG S: -5.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8