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

• ChemBase ID: 600942
• Molecular Formular: C19H17N5O2S
• Molecular Mass: 379.43558
• Monoisotopic Mass: 379.11029581
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)c1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H17N5O2S/c1-13-21-18(23-22-13)14-3-7-16(8-4-14)24-12-11-20-19(24)15-5-9-17(10-6-15)27(2,25)26/h3-12H,1-2H3,(H,21,22,23)
• InChIKey: FLTOZMQEODQXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.68442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.294552
• LogD (pH = 7.4): 1.6612735
• Log P: 1.6704024
• Molar Refractivity: 135.8249 cm^3
• Polarizability: 41.621265 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -3.29
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4