3-methoxy-4-{1-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 387209
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: c1(c2c(cc(cc2)O)OC)n(ccn1)CCSc1ncccc1
• Canonical SMILES: COc1cc(O)ccc1c1nccn1CCSc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c1-22-15-12-13(21)5-6-14(15)17-19-8-9-20(17)10-11-23-16-4-2-3-7-18-16/h2-9,12,21H,10-11H2,1H3
• InChIKey: YREZPOCEPBSZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-{1-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 3-methoxy-4-{1-[2-(pyridin-2-ylsulfanyl)ethyl]imidazol-2-yl}phenol
• Synonyms: 3-methoxy-4-{1-[2-(pyridin-2-ylthio)ethyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.246058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7246015
• LogD (pH = 7.4): 3.1701233
• Log P: 3.1890233
• Molar Refractivity: 102.6629 cm^3
• Polarizability: 35.888157 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.12
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6