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

• ChemBase ID: 463768
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-3H-imidazole-4-carboxamide
• Synonyms: N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-methyl-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.957408
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.043852746
• LogD (pH = 7.4): 0.08911554
• Log P: 0.09128619
• Molar Refractivity: 82.3867 cm^3
• Polarizability: 30.770594 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -2.24
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4