4-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 692605
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(ncc1)c1ccncc1)C(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CC(n1ccnc1c1ccncc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H17N3O2S/c1-13(14-3-5-16(6-4-14)23(2,21)22)20-12-11-19-17(20)15-7-9-18-10-8-15/h3-13H,1-2H3
• InChIKey: FRVUFVUKIBMTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 4-{1-[1-(4-methanesulfonylphenyl)ethyl]imidazol-2-yl}pyridine
• Synonyms: 4-(1-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-imidazol-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.70572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3221788
• LogD (pH = 7.4): 1.850388
• Log P: 1.8669064
• Molar Refractivity: 99.8892 cm^3
• Polarizability: 35.679955 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -2.13
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4