2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 644202
• Molecular Formular: C14H21N5O2S
• Molecular Mass: 323.41384
• Monoisotopic Mass: 323.14159594
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C14H21N5O2S/c20-13-9-12(17-3-1-15-2-4-17)10-16-19(13)11-14(21)18-5-7-22-8-6-18/h9-10,15H,1-8,11H2
• InChIKey: TZSSZKMVKBCUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-5-(piperazin-1-yl)pyridazin-3-one
• Synonyms: 2-(2-oxo-2-thiomorpholin-4-ylethyl)-5-piperazin-1-ylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.4792194
• LogD (pH = 7.4): -2.9886215
• Log P: -1.4540503
• Molar Refractivity: 88.3675 cm^3
• Polarizability: 33.003433 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.82
• LOG S: -2.17
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3