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

• ChemBase ID: 734494
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: c1(c2nc(no2)C2COCC2)n[nH]c2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H14N4O2/c1-8-2-3-11-10(6-8)12(17-16-11)14-15-13(18-20-14)9-4-5-19-7-9/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
• InChIKey: NOMVFUJWDJBRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.942991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6762736
• LogD (pH = 7.4): 2.675082
• Log P: 2.676289
• Molar Refractivity: 85.0801 cm^3
• Polarizability: 29.063305 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -2.52
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 2