2-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase ID: 333168
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: S(=O)(=O)(Cc1c(Cn2c(=O)cc(cn2)N(C)C)cccc1)c1ccccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1ccccc1CS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O3S/c1-22(2)18-12-20(24)23(21-13-18)14-16-8-6-7-9-17(16)15-27(25,26)19-10-4-3-5-11-19/h3-13H,14-15H2,1-2H3
• InChIKey: YUEBWNNMXNXYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-5-(dimethylamino)pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-{2-[(phenylsulfonyl)methyl]benzyl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.823858
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0437703
• LogD (pH = 7.4): 2.0437703
• Log P: 2.0437703
• Molar Refractivity: 107.6976 cm^3
• Polarizability: 40.887188 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -3.46
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 6