4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-methyl-1,2-oxazole

• ChemBase ID: 578645
• Molecular Formular: C17H14F2N4O2
• Molecular Mass: 344.3154664
• Monoisotopic Mass: 344.10848215
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1c(onc1)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1cnoc1C
• InChI: InChI=1S/C17H14F2N4O2/c1-9-12(7-20-25-9)17(24)23-5-4-14-15(8-23)22-16(21-14)11-3-2-10(18)6-13(11)19/h2-3,6-7H,4-5,8H2,1H3,(H,21,22)
• InChIKey: XSQFHCLBSNHYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2719965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4458395
• LogD (pH = 7.4): 1.5624061
• Log P: 1.5641823
• Molar Refractivity: 97.3986 cm^3
• Polarizability: 31.857262 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.18
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2