3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indazole

• ChemBase ID: 376146
• Molecular Formular: C13H8N4OS
• Molecular Mass: 268.29382
• Monoisotopic Mass: 268.0418819
• SMILES: c1(c2nc(no2)c2cscc2)n[nH]c2c1cccc2
• Canonical SMILES: c1scc(c1)c1noc(n1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C13H8N4OS/c1-2-4-10-9(3-1)11(16-15-10)13-14-12(17-18-13)8-5-6-19-7-8/h1-7H,(H,15,16)
• InChIKey: KGKKGLDRRKMQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indazole
• IUPAC Traditional name: 3-[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indazole
• Synonyms: 3-[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7273462
• LogD (pH = 7.4): 3.7254865
• Log P: 3.72737
• Molar Refractivity: 93.9357 cm^3
• Polarizability: 29.001682 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -3.95
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 2