5-(4-methylpiperazin-1-yl)-2-(3-phenoxypropyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 841272
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCCOc1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCCOc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-20-9-11-21(12-10-20)16-14-18(23)22(19-15-16)8-5-13-24-17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13H2,1H3
• InChIKey: JCODEFPYJNGOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazin-1-yl)-2-(3-phenoxypropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)-2-(3-phenoxypropyl)pyridazin-3-one
• Synonyms: 5-(4-methyl-1-piperazinyl)-2-(3-phenoxypropyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1799402
• LogD (pH = 7.4): 0.56314176
• Log P: 1.1534554
• Molar Refractivity: 96.0195 cm^3
• Polarizability: 36.003685 Å^3
• Polar Surface Area: 48.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.16
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6