4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-3-phenyl-1,2-oxazole

• ChemBase ID: 768054
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H16N4O2/c1-11-15(16(20-23-11)12-5-3-2-4-6-12)17(22)21-8-7-13-14(9-21)19-10-18-13/h2-6,10H,7-9H2,1H3,(H,18,19)
• InChIKey: VNCWYHBNETXTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7559049
• LogD (pH = 7.4): 1.2704213
• Log P: 1.2870837
• Molar Refractivity: 86.6284 cm^3
• Polarizability: 33.065784 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: -0.43
• LOG S: -2.38
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2