1-(2-ethyl-6-methylphenyl)-4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 336913
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)CC(c2[nH]c(cn2)c2cnccc2)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)c1ncc([nH]1)c1cccnc1)C
• InChI: InChI=1S/C21H22N4O/c1-3-15-7-4-6-14(2)20(15)25-13-17(10-19(25)26)21-23-12-18(24-21)16-8-5-9-22-11-16/h4-9,11-12,17H,3,10,13H2,1-2H3,(H,23,24)
• InChIKey: NHSFUUZZVTZTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-6-methylphenyl)-4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-ethyl-6-methylphenyl)-4-[4-(pyridin-3-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-(2-ethyl-6-methylphenyl)-4-[5-(3-pyridinyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.490374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.209601
• LogD (pH = 7.4): 2.68949
• Log P: 2.702829
• 摩尔折射率: 101.3681 cm^3
• 极化性: 40.00869 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4