1-cyclopropyl-4-{[5-(5-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 781504
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(C(=O)C1)C1CC1)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1n(cnc1c1ccccc1)CC1CN(C(=O)C1)C1CC1)C
• InChI: InChI=1S/C24H24FN3O/c1-16-7-8-19(25)12-21(16)24-23(18-5-3-2-4-6-18)26-15-27(24)13-17-11-22(29)28(14-17)20-9-10-20/h2-8,12,15,17,20H,9-11,13-14H2,1H3
• InChIKey: PZAWQWTZIZQCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{[5-(5-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{[5-(5-fluoro-2-methylphenyl)-4-phenylimidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[5-(5-fluoro-2-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.704694
• LogD (pH = 7.4): 3.928909
• Log P: 3.9329367
• 摩尔折射率: 111.351 cm^3
• 极化性: 44.95863 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.77
• LOG S: -4.4
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5