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

• ChemBase ID: 383356
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c21-16(20-7-6-12-14(9-20)18-10-17-12)13-8-15(22-19-13)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,17,18)
• InChIKey: LPDKDRAVBIYMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47635546
• LogD (pH = 7.4): 0.9908618
• Log P: 1.0075237
• Molar Refractivity: 81.3562 cm^3
• Polarizability: 31.308825 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: -0.29
• LOG S: -2.4
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2