1-cyclopentyl-4-[5-(3,4-dimethylphenyl)-4-methyl-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 557301
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1([nH]c(c(n1)C)c1cc(c(cc1)C)C)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1nc(c([nH]1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H27N3O/c1-13-8-9-16(10-14(13)2)20-15(3)22-21(23-20)17-11-19(25)24(12-17)18-6-4-5-7-18/h8-10,17-18H,4-7,11-12H2,1-3H3,(H,22,23)
• InChIKey: JOOLIKCRRFDCQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.152295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.76891
• LogD (pH = 7.4): 3.2899787
• Log P: 3.3040464
• 摩尔折射率: 100.1511 cm^3
• 极化性: 39.721603 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: 2.83
• LOG S: -5.74
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3