5-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-4-methylphenyl)-2-methyl-1,3-oxazole

• ChemBase ID: 568084
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C17H18N4O3S/c1-11-3-4-13(16-8-18-12(2)24-16)7-17(11)25(22,23)21-6-5-14-15(9-21)20-10-19-14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,20)
• InChIKey: MTCVTBYOTLHRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.431983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06994041
• LogD (pH = 7.4): 0.5749271
• Log P: 0.59089583
• Molar Refractivity: 93.557 cm^3
• Polarizability: 37.27537 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.9
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2