5-methyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase ID: 594284
• Molecular Formular: C15H11N5O
• Molecular Mass: 277.28074
• Monoisotopic Mass: 277.09636
• SMILES: n1c(noc1c1[nH]c2c(c1)cc(cc2)C)c1nnccc1
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H11N5O/c1-9-4-5-11-10(7-9)8-13(17-11)15-18-14(20-21-15)12-3-2-6-16-19-12/h2-8,17H,1H3
• InChIKey: SHPGLFJVMWIPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC Traditional name: 5-methyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• Synonyms: 5-methyl-2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.051164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7126765
• LogD (pH = 7.4): 2.71267
• Log P: 2.7126784
• Molar Refractivity: 100.5264 cm^3
• Polarizability: 31.215279 Å^3
• Polar Surface Area: 80.49 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: 2.12
• LOG S: -3.03
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2