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

• ChemBase ID: 843203
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c1(nnn(c1)Cc1cc(c2nnn[nH]2)ccc1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1c1nnn(c1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H17N7/c1-2-14-7-3-4-9-16(14)17-12-25(24-19-17)11-13-6-5-8-15(10-13)18-20-22-23-21-18/h3-10,12H,2,11H2,1H3,(H,20,21,22,23)
• InChIKey: LKXZSLOUWSSCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2917395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9265313
• LogD (pH = 7.4): 2.417875
• Log P: 4.016329
• Molar Refractivity: 119.6996 cm^3
• Polarizability: 37.519127 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -4.66
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5