5-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 372387
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1c([nH]nc1C1CCOCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H15N7O/c1-2-4-11(14-18-20-21-19-14)10(3-1)13-15-12(16-17-13)9-5-7-22-8-6-9/h1-4,9H,5-8H2,(H,15,16,17)(H,18,19,20,21)
• InChIKey: OWULVJOPFBIDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]phenyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{2-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.167445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.71543175
• LogD (pH = 7.4): 0.18206136
• Log P: 1.8644743
• Molar Refractivity: 104.7584 cm^3
• Polarizability: 30.966791 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.75
• LOG S: -2.01
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 3