1-ethyl-2-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 819890
• Molecular Formular: C16H17N7S
• Molecular Mass: 339.41808
• Monoisotopic Mass: 339.12661458
• SMILES: c1(nc2c(n1CC)cccc2)c1n(ccn1)CCSc1[nH]nnc1
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C16H17N7S/c1-2-23-13-6-4-3-5-12(13)19-16(23)15-17-7-8-22(15)9-10-24-14-11-18-21-20-14/h3-8,11H,2,9-10H2,1H3,(H,18,20,21)
• InChIKey: TURSKXVPQSCPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-{1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-2-yl}-1,3-benzodiazole
• Synonyms: 1-ethyl-2-{1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.562818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4594665
• LogD (pH = 7.4): 2.3091927
• Log P: 2.530361
• Molar Refractivity: 115.8811 cm^3
• Polarizability: 36.841072 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.55
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6