2-[2-(ethylsulfanyl)ethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 576530
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: c1c(=O)n(ncc1N1CCNCC1)CCSCC
• Canonical SMILES: CCSCCn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C12H20N4OS/c1-2-18-8-7-16-12(17)9-11(10-14-16)15-5-3-13-4-6-15/h9-10,13H,2-8H2,1H3
• InChIKey: SNSWXIYKQKPNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)ethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)ethyl]-5-(piperazin-1-yl)pyridazin-3-one
• Synonyms: 2-[2-(ethylthio)ethyl]-5-(1-piperazinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9133732
• LogD (pH = 7.4): -1.422774
• Log P: 0.11179718
• Molar Refractivity: 77.2309 cm^3
• Polarizability: 28.799866 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.43
• LOG S: -2.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5