1-ethyl-5-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 579066
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2n(ccn2)CCOc2ccccc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCOc1ccccc1
• InChI: InChI=1S/C15H17N5O/c1-2-20-15(17-12-18-20)14-16-8-9-19(14)10-11-21-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3
• InChIKey: XEXYBPFDQDHTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-[1-(2-phenoxyethyl)imidazol-2-yl]-1,2,4-triazole
• Synonyms: 1-ethyl-5-[1-(2-phenoxyethyl)-1H-imidazol-2-yl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1796775
• LogD (pH = 7.4): 2.2223868
• Log P: 2.222965
• Molar Refractivity: 112.3548 cm^3
• Polarizability: 30.14942 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.39
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6