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

• ChemBase ID: 458604
• Molecular Formular: C10H13F2N3O
• Molecular Mass: 229.2265264
• Monoisotopic Mass: 229.10266849
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(F)F
• Canonical SMILES: FC(Cn1ncc(cc1=O)N1CCCC1)F
• InChI: InChI=1S/C10H13F2N3O/c11-9(12)7-15-10(16)5-8(6-13-15)14-3-1-2-4-14/h5-6,9H,1-4,7H2
• InChIKey: YXXBBUBBDZYLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47445953
• LogD (pH = 7.4): 0.47445962
• Log P: 0.47445962
• Molar Refractivity: 56.6532 cm^3
• Polarizability: 20.12738 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.28
• LOG S: -2.42
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3