2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 380665
• Molecular Formular: C21H24FN7O3
• Molecular Mass: 441.4587632
• Monoisotopic Mass: 441.19246588
• SMILES: c1(nonc1C)N1CCN(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)c1nonc1C)C
• InChI: InChI=1S/C21H24FN7O3/c1-15-21(26-32-25-15)29-11-9-28(10-12-29)20(30)14-31-19-8-7-18(23-24-19)27(2)13-16-3-5-17(22)6-4-16/h3-8H,9-14H2,1-2H3
• InChIKey: PTCQCORSJZQJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]ethanone
• Synonyms: N-(4-fluorobenzyl)-N-methyl-6-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]-2-oxoethoxy}-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501266
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.9529786
• LogD (pH = 7.4): 1.9535643
• Log P: 1.9535717
• Molar Refractivity: 119.6366 cm^3
• Polarizability: 42.575005 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.88
• LOG S: -4.11
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 7