4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 480417
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: n1c(noc1c1cc(n2cnnc2)ncc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C13H12N6O2/c1-3-14-11(19-7-15-16-8-19)5-9(1)13-17-12(18-21-13)10-2-4-20-6-10/h1,3,5,7-8,10H,2,4,6H2
• InChIKey: BTLJZTXRLGZBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.36924875
• LogD (pH = 7.4): 0.36936823
• Log P: 0.36936975
• Molar Refractivity: 96.717 cm^3
• Polarizability: 27.680534 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.42
• LOG S: -2.23
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3