N-methyl-3-(2-oxopyrrolidin-1-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 518007
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2cc(n3nccc3)ccc2)C)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H22N4O2/c1-24(16-17-6-2-9-20(14-17)26-13-5-11-23-26)22(28)18-7-3-8-19(15-18)25-12-4-10-21(25)27/h2-3,5-9,11,13-15H,4,10,12,16H2,1H3
• InChIKey: SYWJLLAHVCKPQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.410252
• LogD (pH = 7.4): 2.4103086
• Log P: 2.4103093
• 摩尔折射率: 108.7783 cm^3
• 极化性: 41.34198 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.11
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5