5,6-dimethyl-2-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 761556
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-16-14-19(25)24(21-17(16)2)15-20(26)23-10-8-22(9-11-23)12-13-27-18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: GFTXFVRZLVQTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5,6-dimethyl-2-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}pyridazin-3-one
• Synonyms: 5,6-dimethyl-2-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590869
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.30309933
• LogD (pH = 7.4): 0.85100883
• Log P: 0.93189096
• Molar Refractivity: 103.9937 cm^3
• Polarizability: 39.767178 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6