5-{[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 529254
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(S(=O)(=O)C)cc1)Cc1ncn[nH]1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C19H17N5O2S/c1-27(25,26)16-9-7-15(8-10-16)19-18(14-5-3-2-4-6-14)21-13-24(19)11-17-20-12-22-23-17/h2-10,12-13H,11H2,1H3,(H,20,22,23)
• InChIKey: FXEFQBVRLRCREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{[5-(4-methanesulfonylphenyl)-4-phenylimidazol-1-yl]methyl}-2H-1,2,4-triazole
• Synonyms: 5-({5-[4-(methylsulfonyl)phenyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6888075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.733126
• LogD (pH = 7.4): 1.9097325
• Log P: 1.9343665
• Molar Refractivity: 104.4921 cm^3
• Polarizability: 42.29939 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.15
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5