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

• ChemBase ID: 829585
• Molecular Formular: C13H20FN3O
• Molecular Mass: 253.3158032
• Monoisotopic Mass: 253.1590405
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCCCCF
• Canonical SMILES: FCCCCCn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C13H20FN3O/c14-6-2-1-3-9-17-13(18)10-12(11-15-17)16-7-4-5-8-16/h10-11H,1-9H2
• InChIKey: AGOVZYKFMFVLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0
• Log P: 1.14
• LOG S: -2.02

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2310034
• LogD (pH = 7.4): 1.2310047
• Log P: 1.2310047
• Molar Refractivity: 70.804 cm^3
• Polarizability: 25.773224 Å^3
• Polar Surface Area: 35.91 Å^2