5-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 669342
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)COc2c(nc(cc2)C)CC)CC1)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O3/c1-4-16-17(6-5-14(2)21-16)27-13-19(26)24-9-7-23(8-10-24)15-11-18(25)22(3)20-12-15/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: VJAISWIYVWXFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazin-1-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-1-piperazinyl)-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.559761
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.67610323
• LogD (pH = 7.4): -0.07853061
• Log P: -0.06115234
• Molar Refractivity: 102.4882 cm^3
• Polarizability: 38.357883 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.51
• LOG S: -2.34
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5