N-[5-(4-phenyl-1H-imidazol-1-yl)pyridin-2-yl]methanesulfonamide

• ChemBase ID: 750346
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: S(=O)(=O)(Nc1ncc(n2cc(nc2)c2ccccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cn1)n1cnc(c1)c1ccccc1
• InChI: InChI=1S/C15H14N4O2S/c1-22(20,21)18-15-8-7-13(9-16-15)19-10-14(17-11-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,18)
• InChIKey: APUPYECUWGUBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-phenyl-1H-imidazol-1-yl)pyridin-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[5-(4-phenylimidazol-1-yl)pyridin-2-yl]methanesulfonamide
• Synonyms: N-[5-(4-phenyl-1H-imidazol-1-yl)pyridin-2-yl]methanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.24
• Polar Surface Area: 76.88 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.567329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2995336
• LogD (pH = 7.4): 1.490264
• Log P: 1.5194103
• Molar Refractivity: 93.6104 cm^3
• Polarizability: 34.612186 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 3