5-({2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole

• ChemBase ID: 766151
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C15H15N5O2S/c1-2-12-13(22-7-6-21-12)9-11(1)15-16-3-4-20(15)5-8-23-14-10-17-19-18-14/h1-4,9-10H,5-8H2,(H,17,18,19)
• InChIKey: XXQIWAHSWCTWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-({2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]ethyl}sulfanyl)-3H-1,2,3-triazole
• Synonyms: 5-({2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]ethyl}thio)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5785813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1971614
• LogD (pH = 7.4): 1.5573087
• Log P: 1.6447831
• Molar Refractivity: 98.3173 cm^3
• Polarizability: 33.91609 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.46
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5