1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 834328
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O/c1-2-27-14-12-25-22(27)16-28-13-4-7-21(28)23(29)26-20-10-8-17(9-11-20)18-5-3-6-19(24)15-18/h3,5-6,8-12,14-15,21H,2,4,7,13,16H2,1H3,(H,26,29)
• InChIKey: NKFWYCIFRNYKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(3'-fluoro-4-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.944493
• LogD (pH = 7.4): 3.7365272
• Log P: 3.7697892
• Molar Refractivity: 113.5286 cm^3
• Polarizability: 43.976707 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -4.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5