2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 689099
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: n1(ncc(cc1=O)N1CCNCC1)C(C(=O)N1CCCC1)C
• Canonical SMILES: O=C(C(n1ncc(cc1=O)N1CCNCC1)C)N1CCCC1
• InChI: InChI=1S/C15H23N5O2/c1-12(15(22)19-6-2-3-7-19)20-14(21)10-13(11-17-20)18-8-4-16-5-9-18/h10-12,16H,2-9H2,1H3
• InChIKey: RLSJCSDPUMMIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.680279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8658164
• LogD (pH = 7.4): -2.3752186
• Log P: -0.8406474
• Molar Refractivity: 85.0423 cm^3
• Polarizability: 31.769762 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: -0.37
• LOG S: -2.42
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3