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

• ChemBase ID: 510620
• Molecular Formular: C16H17N9
• Molecular Mass: 335.36648
• Monoisotopic Mass: 335.16069159
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C16H17N9/c1-2-25-16(17-10-19-25)15-14(12-6-4-3-5-7-12)18-11-24(15)9-8-13-20-22-23-21-13/h3-7,10-11H,2,8-9H2,1H3,(H,20,21,22,23)
• InChIKey: PEBJXSNWQRRBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.02128
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8429149
• LogD (pH = 7.4): -0.10359682
• Log P: 1.0889002
• Molar Refractivity: 117.3785 cm^3
• Polarizability: 36.07154 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -3.52
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 6