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

• ChemBase ID: 358852
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(nc(nn1CCc1[nH]cnc1)COCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOCc1nn(c(n1)c1ccc2c(c1)OCO2)CCc1cnc[nH]1
• InChI: InChI=1S/C17H19N5O3/c1-2-23-9-16-20-17(12-3-4-14-15(7-12)25-11-24-14)22(21-16)6-5-13-8-18-10-19-13/h3-4,7-8,10H,2,5-6,9,11H2,1H3,(H,18,19)
• InChIKey: HHDCDMAKWNJRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.82953185
• LogD (pH = 7.4): 1.3550644
• Log P: 1.5325464
• Molar Refractivity: 113.1407 cm^3
• Polarizability: 35.157948 Å^3
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -2.91
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 7