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

• ChemBase编号: 463768
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)c(nc[nH]1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H17FN4O2/c1-10-15(19-9-18-10)16(23)20-13-6-14(22)21(8-13)7-11-2-4-12(17)5-3-11/h2-5,9,13H,6-8H2,1H3,(H,18,19)(H,20,23)
• InChIKey: MBTFFAVQQOAZOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.957408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.043852746
• LogD (pH = 7.4): 0.08911554
• Log P: 0.09128619
• 摩尔折射率: 82.3867 cm^3
• 极化性: 30.770594 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.86
• LOG S: -2.24
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4