3-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propoxy)pyridine

• ChemBase ID: 839990
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: n1c(c(n(c1)CCCOc1cnccc1)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(CCCOc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C20H23N3OS/c1-25-14-10-19-20(17-7-3-2-4-8-17)22-16-23(19)12-6-13-24-18-9-5-11-21-15-18/h2-5,7-9,11,15-16H,6,10,12-14H2,1H3
• InChIKey: WJOCIXPMGXPMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}propoxy)pyridine
• IUPAC Traditional name: 3-(3-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}propoxy)pyridine
• Synonyms: 3-(3-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}propoxy)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7935483
• LogD (pH = 7.4): 3.4270134
• Log P: 3.4488542
• Molar Refractivity: 104.1728 cm^3
• Polarizability: 41.454193 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.77
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 9