3-{5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase ID: 616555
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: n1c(noc1C1CCN(C(=O)c2ccncc2)CC1)c1nnccc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H16N6O2/c24-17(13-3-8-18-9-4-13)23-10-5-12(6-11-23)16-20-15(22-25-16)14-2-1-7-19-21-14/h1-4,7-9,12H,5-6,10-11H2
• InChIKey: GYZRXOITFVRSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-{5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-[5-(1-isonicotinoyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]pyridazine

CALCULATED PROPERTIES

JChem

• Polarizability: 33.997017 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.604936
• LogD (pH = 7.4): 0.6077937
• Log P: 0.6078303
• Molar Refractivity: 102.3714 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 0
• Log P: -0.32
• LOG S: -2.69