2-methyl-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 858152
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1c(=O)n(ncc1N1CCN(CC2COCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C14H22N4O2/c1-16-14(19)8-13(9-15-16)18-5-3-17(4-6-18)10-12-2-7-20-11-12/h8-9,12H,2-7,10-11H2,1H3
• InChIKey: ORRJKHJFIOLIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyridazin-3-one
• Synonyms: 2-methyl-5-[4-(tetrahydrofuran-3-ylmethyl)piperazin-1-yl]pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5615766
• LogD (pH = 7.4): -1.8581208
• Log P: -0.5317791
• Molar Refractivity: 79.1956 cm^3
• Polarizability: 29.398378 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.41
• LOG S: -2.19
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3