2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide

• ChemBase ID: 676920
• Molecular Formular: C16H16F2N4O2
• Molecular Mass: 334.3206464
• Monoisotopic Mass: 334.12413221
• SMILES: c1(nc([nH]c1C)C1CN(C(=O)C1)c1cc(c(cc1)F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc([nH]c1C)C1CC(=O)N(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H16F2N4O2/c1-8-14(16(24)19-2)21-15(20-8)9-5-13(23)22(7-9)10-3-4-11(17)12(18)6-10/h3-4,6,9H,5,7H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: XXTCLYDXWJDZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide
• IUPAC Traditional name: 2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]-N,5-dimethyl-1H-imidazole-4-carboxamide
• Synonyms: 2-[1-(3,4-difluorophenyl)-5-oxo-3-pyrrolidinyl]-N,5-dimethyl-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.865078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81722075
• LogD (pH = 7.4): 0.8255678
• Log P: 0.8269953
• Molar Refractivity: 83.0135 cm^3
• Polarizability: 30.532532 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -3.18
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3