3-{4-phenyl-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-5-yl}benzonitrile

• ChemBase ID: 387961
• Molecular Formular: C20H16N6S
• Molecular Mass: 372.44624
• Monoisotopic Mass: 372.11571554
• SMILES: n1c(c(n(c1)CCSc1[nH]nnc1)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n(CCSc2cnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C20H16N6S/c21-12-15-5-4-8-17(11-15)20-19(16-6-2-1-3-7-16)22-14-26(20)9-10-27-18-13-23-25-24-18/h1-8,11,13-14H,9-10H2,(H,23,24,25)
• InChIKey: MGCFUDYKQYMAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.565298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4788458
• LogD (pH = 7.4): 3.4932637
• Log P: 3.717702
• Molar Refractivity: 107.7578 cm^3
• Polarizability: 43.099407 Å^3
• Polar Surface Area: 83.18 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: 3.28
• LOG S: -4.98
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 6