1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenylpropan-1-one

• ChemBase ID: 518276
• Molecular Formular: C21H19F2N3O
• Molecular Mass: 367.3918664
• Monoisotopic Mass: 367.14961868
• SMILES: c1(nc2c([nH]1)CCN(C(=O)C(c1ccccc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C21H19F2N3O/c1-13(14-5-3-2-4-6-14)21(27)26-10-9-18-19(12-26)25-20(24-18)16-8-7-15(22)11-17(16)23/h2-8,11,13H,9-10,12H2,1H3,(H,24,25)
• InChIKey: WXRNBDUAKYLJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenylpropan-1-one
• IUPAC Traditional name: 1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-phenylpropan-1-one
• Synonyms: 2-(2,4-difluorophenyl)-5-(2-phenylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.272145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.40483
• LogD (pH = 7.4): 3.52145
• Log P: 3.5232272
• Molar Refractivity: 109.4328 cm^3
• Polarizability: 37.847958 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: 3.24
• LOG S: -4.65
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3