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

• ChemBase ID: 672580
• Molecular Formular: C14H9N5O
• Molecular Mass: 263.25416
• Monoisotopic Mass: 263.08070993
• SMILES: c1(c2nc(no2)c2ncccc2)n[nH]c2c1cccc2
• Canonical SMILES: c1ccc(nc1)c1noc(n1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C14H9N5O/c1-2-6-10-9(5-1)12(18-17-10)14-16-13(19-20-14)11-7-3-4-8-15-11/h1-8H,(H,17,18)
• InChIKey: IFZPZXHEHHBXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.143191
• LogD (pH = 7.4): 3.1413007
• Log P: 3.1432154
• Molar Refractivity: 94.301 cm^3
• Polarizability: 29.462116 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.742295
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.38
• LOG S: -3.16
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1