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

• ChemBase ID: 705416
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-26-13-11-24-21(26)15-27-12-3-6-20(27)22(28)25-19-9-7-16(8-10-19)17-4-2-5-18(23)14-17/h2,4-5,7-11,13-14,20H,3,6,12,15H2,1H3,(H,25,28)
• InChIKey: NWIVSHNSGFSRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.595105
• LogD (pH = 7.4): 3.3798785
• Log P: 3.4129813
• Molar Refractivity: 108.78 cm^3
• Polarizability: 42.133453 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: 3.49
• LOG S: -4.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5