6-(4-acetylphenyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 668887
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: n1n(c(=O)ccc1c1ccc(C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C13H12N2O2/c1-9(16)10-3-5-11(6-4-10)12-7-8-13(17)15(2)14-12/h3-8H,1-2H3
• InChIKey: NRHNKTNCOVXPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-acetylphenyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(4-acetylphenyl)-2-methylpyridazin-3-one
• Synonyms: 6-(4-acetylphenyl)-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.971065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1412061
• LogD (pH = 7.4): 1.1412061
• Log P: 1.1412061
• Molar Refractivity: 66.0029 cm^3
• Polarizability: 24.22355 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.62
• LOG S: -1.4
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2