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

• ChemBase ID: 686972
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: c1(n(ccn1)CCSc1ncccc1)c1cnccc1
• Canonical SMILES: c1ccc(nc1)SCCn1ccnc1c1cccnc1
• InChI: InChI=1S/C15H14N4S/c1-2-7-17-14(5-1)20-11-10-19-9-8-18-15(19)13-4-3-6-16-12-13/h1-9,12H,10-11H2
• InChIKey: JXLWFZABSVXKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(pyridin-2-ylsulfanyl)ethyl]imidazol-2-yl}pyridine
• Synonyms: 2-{[2-(2-pyridin-3-yl-1H-imidazol-1-yl)ethyl]thio}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9484116
• LogD (pH = 7.4): 2.419473
• Log P: 2.4325874
• Molar Refractivity: 92.0619 cm^3
• Polarizability: 31.883133 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -2.9
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5