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

• ChemBase ID: 544345
• Molecular Formular: C17H20ClN3O2S
• Molecular Mass: 365.8776
• Monoisotopic Mass: 365.09647558
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C(CCSC)O)C2
• Canonical SMILES: CSCCC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C17H20ClN3O2S/c1-24-9-7-15(22)17(23)21-8-6-13-14(10-21)20-16(19-13)11-2-4-12(18)5-3-11/h2-5,15,22H,6-10H2,1H3,(H,19,20)
• InChIKey: KHINJENEUULDBY-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-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• Synonyms: 1-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-(methylthio)-1-oxobutan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6321127
• LogD (pH = 7.4): 1.8634686
• Log P: 1.8674865
• Molar Refractivity: 107.7932 cm^3
• Polarizability: 38.171005 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.86
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5