2-(4-chlorophenyl)-5-(propane-1-sulfonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 787887
• Molecular Formular: C15H18ClN3O2S
• Molecular Mass: 339.84032
• Monoisotopic Mass: 339.08082551
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1ccc(cc1)Cl)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClN3O2S/c1-2-9-22(20,21)19-8-7-13-14(10-19)18-15(17-13)11-3-5-12(16)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,18)
• InChIKey: GMDWRTYESGCLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-5-(propane-1-sulfonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-(propane-1-sulfonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-(4-chlorophenyl)-5-(propylsulfonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7633541
• LogD (pH = 7.4): 1.9872519
• Log P: 1.9911003
• Molar Refractivity: 97.5058 cm^3
• Polarizability: 34.91766 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.09
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3