2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 864565
• Molecular Formular: C16H15F4N3O2
• Molecular Mass: 357.3028128
• Monoisotopic Mass: 357.11003962
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: Fc1ccc(cc1Cn1ncc(cc1=O)N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O2/c17-14-2-1-12(16(18,19)20)7-11(14)10-23-15(24)8-13(9-21-23)22-3-5-25-6-4-22/h1-2,7-9H,3-6,10H2
• InChIKey: UNSAGZKOAALTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-yl)pyridazin-3-one
• Synonyms: 2-[2-fluoro-5-(trifluoromethyl)benzyl]-5-(4-morpholinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1288495
• LogD (pH = 7.4): 2.1288495
• Log P: 2.1288495
• Molar Refractivity: 84.429 cm^3
• Polarizability: 29.97171 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.77
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3