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

• ChemBase ID: 666811
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1c(noc1CSc1ccncc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CSc1ccncc1)C
• InChI: InChI=1S/C11H13N3OS/c1-8(2)11-13-10(15-14-11)7-16-9-3-5-12-6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: KNISBXLOTPHYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.358954
• LogD (pH = 7.4): 2.4616017
• Log P: 2.4631252
• Molar Refractivity: 65.1891 cm^3
• Polarizability: 24.473223 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -2.2
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 4