1-[2-(2-ethoxyphenyl)ethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 486793
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(nnn(c1)CCc1c(OCC)cccc1)c1ncc[nH]1
• Canonical SMILES: CCOc1ccccc1CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H17N5O/c1-2-21-14-6-4-3-5-12(14)7-10-20-11-13(18-19-20)15-16-8-9-17-15/h3-6,8-9,11H,2,7,10H2,1H3,(H,16,17)
• InChIKey: CZLUJVZLNQWWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-ethoxyphenyl)ethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(2-ethoxyphenyl)ethyl]-4-(1H-imidazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[2-(2-ethoxyphenyl)ethyl]-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9648285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4339406
• LogD (pH = 7.4): 2.5232422
• Log P: 2.5246515
• Molar Refractivity: 101.5822 cm^3
• Polarizability: 30.834597 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -2.9
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6