2,6-dimethoxy-3-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase ID: 450100
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: c1(nc(n[nH]1)CC(C)C)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1c1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C13H18N4O2/c1-8(2)7-10-14-12(17-16-10)9-5-6-11(18-3)15-13(9)19-4/h5-6,8H,7H2,1-4H3,(H,14,16,17)
• InChIKey: JCTSQBRZSLDDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-3-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC Traditional name: 2,6-dimethoxy-3-[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]pyridine
• Synonyms: 3-(3-isobutyl-1H-1,2,4-triazol-5-yl)-2,6-dimethoxypyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4689407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.20032
• LogD (pH = 7.4): 2.9472368
• Log P: 3.204867
• Molar Refractivity: 83.8185 cm^3
• Polarizability: 27.966898 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -3.53
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 5