2-methoxy-6-{[1,2,4]triazolo[4,3-a]quinolin-1-yl}phenol

• ChemBase ID: 577378
• Molecular Formular: C17H13N3O2
• Molecular Mass: 291.30402
• Monoisotopic Mass: 291.10077667
• SMILES: c1(n2c(nn1)ccc1c2cccc1)c1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)c1nnc2n1c1ccccc1cc2
• InChI: InChI=1S/C17H13N3O2/c1-22-14-8-4-6-12(16(14)21)17-19-18-15-10-9-11-5-2-3-7-13(11)20(15)17/h2-10,21H,1H3
• InChIKey: QMUSTIAFUVSXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-{[1,2,4]triazolo[4,3-a]quinolin-1-yl}phenol
• IUPAC Traditional name: 2-methoxy-6-{[1,2,4]triazolo[4,3-a]quinolin-1-yl}phenol
• Synonyms: 2-methoxy-6-[1,2,4]triazolo[4,3-a]quinolin-1-ylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.007379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3813183
• LogD (pH = 7.4): 2.3709953
• Log P: 2.3815093
• Molar Refractivity: 96.026 cm^3
• Polarizability: 33.326283 Å^3
• Polar Surface Area: 59.65 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: 2.39
• LOG S: -4.47
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2