4-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 726770
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c([nH]c(c1c1ccccc1)C)C1CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1nc(c([nH]1)C)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-12(2)10-21-11-15(9-16(21)22)18-19-13(3)17(20-18)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,20)
• InChIKey: BHSNEJIJMUJXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-4-phenyl-1H-imidazol-2-yl)-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-methyl-5-phenyl-3H-imidazol-2-yl)-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 1-isobutyl-4-(5-methyl-4-phenyl-1H-imidazol-2-yl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.510285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1521218
• LogD (pH = 7.4): 2.6861074
• Log P: 2.7008452
• 摩尔折射率: 87.7084 cm^3
• 极化性: 35.092392 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.19
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4