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

• ChemBase ID: 583457
• Molecular Formular: C17H16F2N4O
• Molecular Mass: 330.3319464
• Monoisotopic Mass: 330.12921759
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1onc(c1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1[nH]c2c(n1)CN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C17H16F2N4O/c1-10-6-12(24-22-10)8-23-5-4-15-16(9-23)21-17(20-15)13-3-2-11(18)7-14(13)19/h2-3,6-7H,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: NEUIFFXVBCWFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2862608
• LogD (pH = 7.4): 2.0326526
• Log P: 2.0593965
• Molar Refractivity: 96.3888 cm^3
• Polarizability: 32.20814 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -1.76
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3