4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-imidazole-5-carboxamide

• ChemBase编号: 408932
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)c(nc[nH]1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H17F3N4O2/c1-10-15(22-9-21-10)16(26)23-12-6-14(25)24(8-12)7-11-4-2-3-5-13(11)17(18,19)20/h2-5,9,12H,6-8H2,1H3,(H,21,22)(H,23,26)
• InChIKey: SVEPLPMUQVLVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-3H-imidazole-4-carboxamide
• 别名: 4-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}-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): 0.6912938
• LogD (pH = 7.4): 0.8242621
• Log P: 0.8264327
• 摩尔折射率: 88.144 cm^3
• 极化性: 32.25188 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: 1.38
• LOG S: -3.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5