2-phenyl-5-[4-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 385955
• Molecular Formular: C20H16F3N3O
• Molecular Mass: 371.3557496
• Monoisotopic Mass: 371.12454681
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H16F3N3O/c21-20(22,23)15-8-6-14(7-9-15)19(27)26-11-10-16-17(12-26)25-18(24-16)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,24,25)
• InChIKey: OFLKTOAOCGIZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-[4-(trifluoromethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-phenyl-5-[4-(trifluoromethyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-phenyl-5-[4-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3568993
• LogD (pH = 7.4): 3.5884976
• Log P: 3.5925202
• Molar Refractivity: 106.3478 cm^3
• Polarizability: 35.61345 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.43
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3