5-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 421732
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C18H18N4O3/c1-11-2-4-12(5-3-11)14-6-13(25-21-14)8-22-9-16-15(19-10-20-16)7-17(22)18(23)24/h2-6,10,17H,7-9H2,1H3,(H,19,20)(H,23,24)
• InChIKey: OLLSAIIBSSNAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8975382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49379593
• LogD (pH = 7.4): -0.6697909
• Log P: 0.5339013
• Molar Refractivity: 91.8982 cm^3
• Polarizability: 35.945206 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.59
• LOG S: -4.23
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4