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

• ChemBase ID: 336572
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: n1(nnnc1)c1ccc(OCc2nc(n[nH]2)Cc2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H15N7O/c1-2-4-13(5-3-1)10-16-19-17(21-20-16)11-25-15-8-6-14(7-9-15)24-12-18-22-23-24/h1-9,12H,10-11H2,(H,19,20,21)
• InChIKey: KZYSJDSCWSGEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.69697
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6168094
• LogD (pH = 7.4): 2.5963287
• Log P: 2.6170964
• Molar Refractivity: 95.6035 cm^3
• Polarizability: 35.04842 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.64
• LOG S: -3.89
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6