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

• ChemBase ID: 681236
• Molecular Formular: C20H23N3S
• Molecular Mass: 337.48172
• Monoisotopic Mass: 337.16126875
• SMILES: c1(c(ncn1CCc1ncccc1)c1ccccc1)CC(SC)C
• Canonical SMILES: CSC(Cc1n(CCc2ccccn2)cnc1c1ccccc1)C
• InChI: InChI=1S/C20H23N3S/c1-16(24-2)14-19-20(17-8-4-3-5-9-17)22-15-23(19)13-11-18-10-6-7-12-21-18/h3-10,12,15-16H,11,13-14H2,1-2H3
• InChIKey: VUYVZTNNJKOBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2868888
• LogD (pH = 7.4): 4.076582
• Log P: 4.1006
• Molar Refractivity: 102.013 cm^3
• Polarizability: 40.738052 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.26
• LOG S: -3.15
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 7