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

• ChemBase ID: 576425
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1CCSc1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C15H17N5S/c1-12(13-5-3-2-4-6-13)15-16-7-8-20(15)9-10-21-14-11-17-19-18-14/h2-8,11-12H,9-10H2,1H3,(H,17,18,19)
• InChIKey: NEELYWJHZKHURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.627647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8738917
• LogD (pH = 7.4): 2.4578202
• Log P: 2.4780912
• Molar Refractivity: 85.9954 cm^3
• Polarizability: 32.522655 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.51
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6