1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 569484
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CCSC)C2
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-22-9-7-15(21)20-8-6-13-14(10-20)19-16(18-13)11-2-4-12(17)5-3-11/h2-5H,6-10H2,1H3,(H,18,19)
• InChIKey: QVTATFIASIVLQV-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]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 2-(4-chlorophenyl)-5-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2872982
• LogD (pH = 7.4): 2.518668
• Log P: 2.5226853
• Molar Refractivity: 101.5896 cm^3
• Polarizability: 35.69829 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -3.82
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4