1-cyclopentyl-4-{[4-phenyl-5-(pyridin-3-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 668278
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)CC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)Cn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-22-13-18(16-28(22)21-10-4-5-11-21)15-27-17-26-23(19-7-2-1-3-8-19)24(27)20-9-6-12-25-14-20/h1-3,6-9,12,14,17-18,21H,4-5,10-11,13,15-16H2
• InChIKey: HHRTZOKFLBJUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[4-phenyl-5-(pyridin-3-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[4-phenyl-5-(pyridin-3-yl)imidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[(4-phenyl-5-pyridin-3-yl-1H-imidazol-1-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7406814
• LogD (pH = 7.4): 2.944881
• Log P: 2.9482782
• 摩尔折射率: 113.1385 cm^3
• 极化性: 46.38208 Å^3
• 极化表面积: 51.02 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: 3.24
• LOG S: -4.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5