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

• ChemBase ID: 630451
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C14H20N4O2S/c19-13-9-12(16-3-1-2-4-16)10-15-18(13)11-14(20)17-5-7-21-8-6-17/h9-10H,1-8,11H2
• InChIKey: ATTPIRBENBAMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600054
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.51232475
• LogD (pH = 7.4): -0.5123245
• Log P: -0.5123245
• Molar Refractivity: 85.1531 cm^3
• Polarizability: 31.473938 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.22
• LOG S: -2.57
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3