3-(3-benzyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyridine

• ChemBase ID: 619170
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H16N4O2/c1-21-14-9-8-12(16(18-14)22-2)15-17-13(19-20-15)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,17,19,20)
• InChIKey: WOLJJXLKJGNRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyridine
• IUPAC Traditional name: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-2,6-dimethoxypyridine
• Synonyms: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -3.87

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.648619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6335144
• LogD (pH = 7.4): 3.6106985
• Log P: 3.6338441
• Molar Refractivity: 94.7639 cm^3
• Polarizability: 32.0264 Å^3
• Polar Surface Area: 72.92 Å^2