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

• ChemBase ID: 521074
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(c(ncn1CCSc1[nH]nnc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ncc[nH]1)CCSc1cnn[nH]1
• InChI: InChI=1S/C16H15N7S/c1-2-4-12(5-3-1)14-15(16-17-6-7-18-16)23(11-19-14)8-9-24-13-10-20-22-21-13/h1-7,10-11H,8-9H2,(H,17,18)(H,20,21,22)
• InChIKey: OOHRENGQFKDTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-({2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}sulfanyl)-3H-1,2,3-triazole
• Synonyms: 5'-phenyl-3'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.568104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7425997
• LogD (pH = 7.4): 1.8924838
• Log P: 1.9987186
• Molar Refractivity: 104.9564 cm^3
• Polarizability: 37.36348 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.37
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6