5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1H-1,2,4-triazole

• ChemBase ID: 723044
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(c2nc(c[nH]2)c2cc(c(cc2)OCC)OCC)ncnn1CC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1c[nH]c(n1)c1ncnn1CC
• InChI: InChI=1S/C17H21N5O2/c1-4-22-17(19-11-20-22)16-18-10-13(21-16)12-7-8-14(23-5-2)15(9-12)24-6-3/h7-11H,4-6H2,1-3H3,(H,18,21)
• InChIKey: OUGYCZHFCQWZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1,2,4-triazole
• Synonyms: 5-[4-(3,4-diethoxyphenyl)-1H-imidazol-2-yl]-1-ethyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7796705
• LogD (pH = 7.4): 2.7864478
• Log P: 2.7865884
• Molar Refractivity: 124.0937 cm^3
• Polarizability: 35.9367 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -3.94
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 7