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

• ChemBase编号: 512989
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c([nH]c(c1c1ccccc1)C)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: CC(N1CC(CC1=O)c1nc(c([nH]1)C)c1ccccc1)C
• InChI: InChI=1S/C17H21N3O/c1-11(2)20-10-14(9-15(20)21)17-18-12(3)16(19-17)13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,18,19)
• InChIKey: ZXNZYGHRXXGVGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.510281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6812046
• LogD (pH = 7.4): 2.2151875
• Log P: 2.229925
• 摩尔折射率: 83.1316 cm^3
• 极化性: 33.246597 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3