5-{4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 447398
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O4/c1-20-17(23)10-14(11-19-20)21-4-6-22(7-5-21)18(24)9-13-2-3-15-16(8-13)26-12-25-15/h2-3,8,10-11H,4-7,9,12H2,1H3
• InChIKey: HRPGKDZJJMHWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-[4-(1,3-benzodioxol-5-ylacetyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.13391264
• LogD (pH = 7.4): 0.1339136
• Log P: 0.13391362
• Molar Refractivity: 95.3619 cm^3
• Polarizability: 35.693375 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -2.73
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3