2-{1-[2-(ethanesulfonyl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 709975
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(n(CCS(=O)(=O)CC)ccn1)c1ncccc1
• Canonical SMILES: CCS(=O)(=O)CCn1ccnc1c1ccccn1
• InChI: InChI=1S/C12H15N3O2S/c1-2-18(16,17)10-9-15-8-7-14-12(15)11-5-3-4-6-13-11/h3-8H,2,9-10H2,1H3
• InChIKey: OVBRIEDGBCCEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(ethanesulfonyl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[2-(ethanesulfonyl)ethyl]imidazol-2-yl}pyridine
• Synonyms: 2-{1-[2-(ethylsulfonyl)ethyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4580864
• LogD (pH = 7.4): 0.4600644
• Log P: 0.4600897
• Molar Refractivity: 79.2152 cm^3
• Polarizability: 28.061329 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -1.2