1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 455537
• Molecular Formular: C23H25FN4O
• Molecular Mass: 392.4692032
• Monoisotopic Mass: 392.20123966
• SMILES: c1(n(c(nc1)C)C)CN1C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(n1C)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O/c1-16-25-14-21(27(16)2)15-28-12-4-7-22(28)23(29)26-20-10-8-17(9-11-20)18-5-3-6-19(24)13-18/h3,5-6,8-11,13-14,22H,4,7,12,15H2,1-2H3,(H,26,29)
• InChIKey: JXBSQTJUNWLIBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-(3'-fluoro-4-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5062227
• LogD (pH = 7.4): 3.1640816
• Log P: 3.3828807
• Molar Refractivity: 113.7712 cm^3
• Polarizability: 43.89765 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -4.97
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5