4-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}butan-1-ol

• ChemBase ID: 346194
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: n1nn(cc1c1ccc(c2nn[nH]n2)cc1)CCCCO
• Canonical SMILES: OCCCCn1nnc(c1)c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C13H15N7O/c21-8-2-1-7-20-9-12(14-19-20)10-3-5-11(6-4-10)13-15-17-18-16-13/h3-6,9,21H,1-2,7-8H2,(H,15,16,17,18)
• InChIKey: MHBZCLLNANBEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}butan-1-ol
• IUPAC Traditional name: 4-{4-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,3-triazol-1-yl}butan-1-ol
• Synonyms: 4-{4-[4-(2H-tetrazol-5-yl)phenyl]-1H-1,2,3-triazol-1-yl}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4269423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6877408
• LogD (pH = 7.4): 1.4162666
• Log P: 1.6927056
• Molar Refractivity: 101.2471 cm^3
• Polarizability: 30.451817 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: -1.78
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 6