5-(2,6-dimethoxy-4-methylphenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 786522
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n1(c2ncc(c3c(cc(cc3OC)C)OC)cc2)cnnc1
• Canonical SMILES: COc1cc(C)cc(c1c1ccc(nc1)n1cnnc1)OC
• InChI: InChI=1S/C16H16N4O2/c1-11-6-13(21-2)16(14(7-11)22-3)12-4-5-15(17-8-12)20-9-18-19-10-20/h4-10H,1-3H3
• InChIKey: HEGNNJTUHMHVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxy-4-methylphenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-(2,6-dimethoxy-4-methylphenyl)-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 5-(2,6-dimethoxy-4-methylphenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9958572
• LogD (pH = 7.4): 1.9980203
• Log P: 1.998048
• Molar Refractivity: 95.483 cm^3
• Polarizability: 32.713234 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.46
• LOG S: -2.61
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4