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

• ChemBase ID: 694989
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2nc(c[nH]2)c2ccc(cc2)OCC)ncnn1CC
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1ncnn1CC
• InChI: InChI=1S/C15H17N5O/c1-3-20-15(17-10-18-20)14-16-9-13(19-14)11-5-7-12(8-6-11)21-4-2/h5-10H,3-4H2,1-2H3,(H,16,19)
• InChIKey: NMFHTNGOTZUVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.380672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5804167
• LogD (pH = 7.4): 2.5873187
• Log P: 2.5874517
• Molar Refractivity: 112.8819 cm^3
• Polarizability: 31.577414 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.44
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5