N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 435446
• Molecular Formular: C16H14F2N6O2
• Molecular Mass: 360.3181664
• Monoisotopic Mass: 360.11463016
• SMILES: c1(nc(no1)CNC(=O)C1c2nc[nH]c2CCN1)c1c(F)cccc1F
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H14F2N6O2/c17-8-2-1-3-9(18)12(8)16-23-11(24-26-16)6-20-15(25)14-13-10(4-5-19-14)21-7-22-13/h1-3,7,14,19H,4-6H2,(H,20,25)(H,21,22)
• InChIKey: HWSWCMNOWPTOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113163
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3963864
• LogD (pH = 7.4): 0.8079876
• Log P: 0.90932894
• Molar Refractivity: 98.0089 cm^3
• Polarizability: 32.791782 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.05
• LOG S: -2.23
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 4