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

• ChemBase编号: 565136
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)CC(c2[nH]c(cn2)c2ccc(cc2)C)C1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1cnc([nH]1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C17H21N3O/c1-11(2)20-10-14(8-16(20)21)17-18-9-15(19-17)13-6-4-12(3)5-7-13/h4-7,9,11,14H,8,10H2,1-3H3,(H,18,19)
• InChIKey: BCNHFDDWTKEXDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.494684
• LogD (pH = 7.4): 2.0575697
• Log P: 2.077936
• 摩尔折射率: 83.2726 cm^3
• 极化性: 33.23763 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: 2.19
• LOG S: -3.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3