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

• ChemBase ID: 670086
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1c(n[nH]c1Cc1ccc(n2nnnc2)cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H15N7O/c1-3-12(21-9-15-19-20-21)4-2-10(1)7-13-16-14(18-17-13)11-5-6-22-8-11/h1-4,9,11H,5-8H2,(H,16,17,18)
• InChIKey: QRTBXLFFPBZGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.170503
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1585227
• LogD (pH = 7.4): 1.1518078
• Log P: 1.1589094
• Molar Refractivity: 83.6371 cm^3
• Polarizability: 30.217033 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.06
• LOG S: -2.63
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 4