5-(4-methylpiperazin-1-yl)-2-(2-phenoxyethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 744005
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCOc1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCOc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-19-7-9-20(10-8-19)15-13-17(22)21(18-14-15)11-12-23-16-5-3-2-4-6-16/h2-6,13-14H,7-12H2,1H3
• InChIKey: KAPGTTOHECXABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazin-1-yl)-2-(2-phenoxyethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one
• Synonyms: 5-(4-methyl-1-piperazinyl)-2-(2-phenoxyethyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2398993
• LogD (pH = 7.4): 0.50318205
• Log P: 1.0934956
• Molar Refractivity: 91.1541 cm^3
• Polarizability: 34.16325 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.71
• LOG S: -2.1
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5