N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-phenyl-1H-imidazole-5-carboxamide

• ChemBase编号: 512041
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C21H19FN4O2/c22-16-8-6-14(7-9-16)11-26-12-17(10-18(26)27)25-21(28)20-19(23-13-24-20)15-4-2-1-3-5-15/h1-9,13,17H,10-12H2,(H,23,24)(H,25,28)
• InChIKey: PMIQHCIUFTZSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-phenyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-phenyl-3H-imidazole-4-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.166739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.968971
• LogD (pH = 7.4): 1.9920125
• Log P: 1.9929917
• 摩尔折射率: 102.5594 cm^3
• 极化性: 39.86789 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5