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

• ChemBase ID: 667560
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1c(onc1c1ccncc1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1nccn1C(c1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C15H17N5O/c1-10(2)14-17-8-9-20(14)11(3)15-18-13(19-21-15)12-4-6-16-7-5-12/h4-11H,1-3H3
• InChIKey: KTXOXCKREFHLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC Traditional name: 4-{5-[1-(2-isopropylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 4-{5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.777917
• LogD (pH = 7.4): 2.6682885
• Log P: 2.8052268
• Molar Refractivity: 89.8554 cm^3
• Polarizability: 30.278429 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -3.01
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4