1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 673567
• Molecular Formular: C15H16ClN3OS
• Molecular Mass: 321.82504
• Monoisotopic Mass: 321.07026083
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3OS/c1-21-9-14(20)19-7-6-12-13(8-19)18-15(17-12)10-2-4-11(16)5-3-10/h2-5H,6-9H2,1H3,(H,17,18)
• InChIKey: STYILXGOHKGCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylsulfanyl)ethanone
• Synonyms: 2-(4-chlorophenyl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8427336
• LogD (pH = 7.4): 2.0740993
• Log P: 2.0781164
• Molar Refractivity: 96.9886 cm^3
• Polarizability: 33.861645 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.56
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3