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

• ChemBase编号: 584572
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c([nH]c(c1c1ccc(cc1)C)C)C1CN(C(=O)C1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1C)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H23N3O/c1-11(2)21-10-15(9-16(21)22)18-19-13(4)17(20-18)14-7-5-12(3)6-8-14/h5-8,11,15H,9-10H2,1-4H3,(H,19,20)
• InChIKey: WKJTUCVLPACPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.571801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1934152
• LogD (pH = 7.4): 2.728548
• Log P: 2.7433465
• 摩尔折射率: 88.1728 cm^3
• 极化性: 35.01151 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: 2.16
• LOG S: -3.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3