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

• ChemBase ID: 646035
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1onc(c1)C)c1c[nH]nc1
• Canonical SMILES: Cc1noc(c1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C14H16N6O/c1-9-4-11(21-19-9)7-20-3-2-12-13(8-20)18-14(17-12)10-5-15-16-6-10/h4-6H,2-3,7-8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: ZUGNCLWPSRKQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7337174
• LogD (pH = 7.4): 0.04857788
• Log P: 0.07817666
• Molar Refractivity: 89.6434 cm^3
• Polarizability: 29.65387 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -1.56
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3