1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 486045
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c1(nnn(c1)Cc1cc2c(OCO2)cc1)c1ncc[nH]1
• Canonical SMILES: c1cnc([nH]1)c1nnn(c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11N5O2/c1-2-11-12(20-8-19-11)5-9(1)6-18-7-10(16-17-18)13-14-3-4-15-13/h1-5,7H,6,8H2,(H,14,15)
• InChIKey: LLCKPMRQRDJADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5695016
• LogD (pH = 7.4): 1.6586796
• Log P: 1.6600872
• Molar Refractivity: 91.3823 cm^3
• Polarizability: 27.198195 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -1.94
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 3