5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 568499
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: N1(C(=O)CCC1CCNCCOc1ccccc1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1)n1cccn1)CCNCCOc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-24-12-11-21(13-15-25-16-18-30-23-5-2-1-3-6-23)27(24)19-20-7-9-22(10-8-20)28-17-4-14-26-28/h1-10,14,17,21,25H,11-13,15-16,18-19H2
• InChIKey: WTSGXVDMMGJVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(2-phenoxyethyl)amino]ethyl}-1-[4-(1H-pyrazol-1-yl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31915438
• LogD (pH = 7.4): 0.776468
• Log P: 2.8537314
• 摩尔折射率: 117.9411 cm^3
• 极化性: 46.266735 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10