5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 620658
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: n1c(n[nH]c1CCc1c(onc1C)C)C1CCOCC1
• Canonical SMILES: Cc1onc(c1CCc1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C14H20N4O2/c1-9-12(10(2)20-18-9)3-4-13-15-14(17-16-13)11-5-7-19-8-6-11/h11H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: QJSLINISYMORLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5-(oxan-4-yl)-2H-1,2,4-triazole
• Synonyms: 5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7078853
• LogD (pH = 7.4): 1.7081333
• Log P: 1.7086409
• Molar Refractivity: 77.2414 cm^3
• Polarizability: 28.02625 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.327695

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -1.77
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 4