3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 396714
• Molecular Formular: C15H11N5O2
• Molecular Mass: 293.28014
• Monoisotopic Mass: 293.09127462
• SMILES: n1c(noc1C1NC(=O)c2c(C1)cccc2)c1nnccc1
• Canonical SMILES: O=C1NC(Cc2c1cccc2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H11N5O2/c21-14-10-5-2-1-4-9(10)8-12(17-14)15-18-13(20-22-15)11-6-3-7-16-19-11/h1-7,12H,8H2,(H,17,21)
• InChIKey: PYMPKJAHEWJKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1(2H)-isoquinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.278786
• LogD (pH = 7.4): 1.2787876
• Log P: 1.2787877
• Molar Refractivity: 90.3892 cm^3
• Polarizability: 29.360283 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -1.78
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 2