5-(pyrrolidin-1-yl)-2-(3,3,4,4-tetrafluorobutyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 491545
• Molecular Formular: C12H15F4N3O
• Molecular Mass: 293.2606128
• Monoisotopic Mass: 293.115125
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCC(C(F)F)(F)F
• Canonical SMILES: FC(C(CCn1ncc(cc1=O)N1CCCC1)(F)F)F
• InChI: InChI=1S/C12H15F4N3O/c13-11(14)12(15,16)3-6-19-10(20)7-9(8-17-19)18-4-1-2-5-18/h7-8,11H,1-6H2
• InChIKey: LBTNERTVOQSLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)-2-(3,3,4,4-tetrafluorobutyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)-2-(3,3,4,4-tetrafluorobutyl)pyridazin-3-one
• Synonyms: 5-pyrrolidin-1-yl-2-(3,3,4,4-tetrafluorobutyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4454054
• LogD (pH = 7.4): 1.4454055
• Log P: 1.4454055
• Molar Refractivity: 65.773 cm^3
• Polarizability: 23.506157 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.98
• LOG S: -2.18
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5