4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 647453
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: n1c([nH]c(c1c1ccc(cc1)Cl)CC)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: CCc1[nH]c(nc1c1ccc(cc1)Cl)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H24ClN3O/c1-2-17-19(13-7-9-15(21)10-8-13)23-20(22-17)14-11-18(25)24(12-14)16-5-3-4-6-16/h7-10,14,16H,2-6,11-12H2,1H3,(H,22,23)
• InChIKey: POSVHCKGVFJZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-cyclopentylpyrrolidin-2-one
• 别名: 4-[4-(4-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]-1-cyclopentyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.392692
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.441121
• LogD (pH = 7.4): 3.9255135
• Log P: 3.937811
• 摩尔折射率: 99.7062 cm^3
• 极化性: 39.882915 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4