4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 609124
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: n1c([nH]c(c1c1ccc(cc1)C)C)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1nc(c([nH]1)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H17N3O/c1-9-3-5-11(6-4-9)14-10(2)17-15(18-14)12-7-13(19)16-8-12/h3-6,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: CKLPICKUMQYFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-methyl-5-(4-methylphenyl)-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 4-[5-methyl-4-(4-methylphenyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.528939
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1962156
• LogD (pH = 7.4): 1.7314818
• Log P: 1.7462873
• 摩尔折射率: 74.1087 cm^3
• 极化性: 29.474949 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.98
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2