N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 714324
• Molecular Formular: C18H18ClN3OS
• Molecular Mass: 359.87302
• Monoisotopic Mass: 359.08591089
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C18H18ClN3OS/c19-16-5-2-1-4-15(16)13-24-11-3-8-21-18(23)14-6-7-17-20-9-10-22(17)12-14/h1-2,4-7,9-10,12H,3,8,11,13H2,(H,21,23)
• InChIKey: NGWBEYYKSXYHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)imidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-{3-[(2-chlorobenzyl)thio]propyl}imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4341707
• LogD (pH = 7.4): 3.0418863
• Log P: 3.0668418
• Molar Refractivity: 101.2154 cm^3
• Polarizability: 38.009537 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.75
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 7