5-({2-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole

• ChemBase ID: 319039
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: c1(c2cc3c(c(c2)OC)OCO3)n(ccn1)CCSc1[nH]nnc1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nccn1CCSc1[nH]nnc1
• InChI: InChI=1S/C15H15N5O3S/c1-21-11-6-10(7-12-14(11)23-9-22-12)15-16-2-3-20(15)4-5-24-13-8-17-19-18-13/h2-3,6-8H,4-5,9H2,1H3,(H,17,18,19)
• InChIKey: JSHLOASRRSNKNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-({2-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}sulfanyl)-3H-1,2,3-triazole
• Synonyms: 5-({2-[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}thio)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5766625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1795276
• LogD (pH = 7.4): 1.5122398
• Log P: 1.6030146
• Molar Refractivity: 99.59 cm^3
• Polarizability: 34.620262 Å^3
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -3.28
• Polar Surface Area: 87.08 Å^2
• Rotatable Bonds: 6