4-(4-methanesulfonylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 772076
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c12nc[nH]c2CCNC1c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H15N3O2S/c1-19(17,18)10-4-2-9(3-5-10)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
• InChIKey: MXELOOATFZLEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-[4-(methylsulfonyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3388827
• LogD (pH = 7.4): -0.15558568
• Log P: 0.0025226243
• Molar Refractivity: 73.3976 cm^3
• Polarizability: 28.958868 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: 0.54
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2