2-(5-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase ID: 613217
• Molecular Formular: C12H11N5OS
• Molecular Mass: 273.31364
• Monoisotopic Mass: 273.068431
• SMILES: n1c(noc1CSc1n(ccn1)C)c1ncccc1
• Canonical SMILES: Cn1ccnc1SCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C12H11N5OS/c1-17-7-6-14-12(17)19-8-10-15-11(16-18-10)9-4-2-3-5-13-9/h2-7H,8H2,1H3
• InChIKey: ZHJJRPQIJLYSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 2-(5-{[(1-methylimidazol-2-yl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
• Synonyms: 2-(5-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}-1,2,4-oxadiazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.272833
• Log P: 2.2754252
• Molar Refractivity: 83.7272 cm^3
• Polarizability: 27.922995 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.111008

供应商提供(Chembridge)

• Log P: 0.96
• LOG S: -2.01
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0