4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one

• ChemBase ID: 740341
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1c(onc1C(C)C)c1cnc(N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C14H17N5O2/c1-9(2)13-17-14(21-18-13)10-3-4-11(16-7-10)19-6-5-15-12(20)8-19/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,20)
• InChIKey: NRCXMRNAHWUQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• IUPAC Traditional name: 4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one
• Synonyms: 4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.266558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8641609
• LogD (pH = 7.4): 1.9310241
• Log P: 1.9319507
• Molar Refractivity: 89.0212 cm^3
• Polarizability: 29.283384 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.4
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 2