2-[2-(ethylsulfanyl)ethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 386104
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: c1c(=O)n(ncc1N1CCOCC1)CCSCC
• Canonical SMILES: CCSCCn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C12H19N3O2S/c1-2-18-8-5-15-12(16)9-11(10-13-15)14-3-6-17-7-4-14/h9-10H,2-8H2,1H3
• InChIKey: RZYYHCNUEMWMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)ethyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)ethyl]-5-(morpholin-4-yl)pyridazin-3-one
• Synonyms: 2-[2-(ethylthio)ethyl]-5-(4-morpholinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42922398
• LogD (pH = 7.4): 0.42922506
• Log P: 0.4292251
• Molar Refractivity: 75.55 cm^3
• Polarizability: 27.984636 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -2.17
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5