2-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 563321
• Molecular Formular: C16H15F2N5O
• Molecular Mass: 331.3200064
• Monoisotopic Mass: 331.12446657
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1nnc(o1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)Cc1nnc(o1)C
• InChI: InChI=1S/C16H15F2N5O/c1-9-21-22-15(24-9)8-23-5-4-13-14(7-23)20-16(19-13)11-3-2-10(17)6-12(11)18/h2-3,6H,4-5,7-8H2,1H3,(H,19,20)
• InChIKey: YNSAHTCACLVJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-(2,4-difluorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4240837
• LogD (pH = 7.4): 0.81280965
• Log P: 0.8211508
• Molar Refractivity: 95.1711 cm^3
• Polarizability: 31.383532 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -1.85
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3