3-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 826386
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c1(nc(on1)CCc1n[nH]c2c1CCCC2)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C15H16N6O/c1-2-5-11-10(4-1)12(20-19-11)7-8-14-17-15(21-22-14)13-6-3-9-16-18-13/h3,6,9H,1-2,4-5,7-8H2,(H,19,20)
• InChIKey: VBVKWFJKYCXOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole
• Synonyms: 3-{2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.171303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9353069
• LogD (pH = 7.4): 1.9371756
• Log P: 1.9371995
• Molar Refractivity: 93.9605 cm^3
• Polarizability: 30.382444 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.21
• LOG S: -3.24
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 4