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

• ChemBase ID: 637549
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1c(=O)n(ncc1N1CCCC1)CCCCOc1ccccc1
• Canonical SMILES: O=c1cc(cnn1CCCCOc1ccccc1)N1CCCC1
• InChI: InChI=1S/C18H23N3O2/c22-18-14-16(20-10-4-5-11-20)15-19-21(18)12-6-7-13-23-17-8-2-1-3-9-17/h1-3,8-9,14-15H,4-7,10-13H2
• InChIKey: YVNYNLXVWLBYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2294946
• LogD (pH = 7.4): 2.2294958
• Log P: 2.229496
• Molar Refractivity: 92.155 cm^3
• Polarizability: 34.47608 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -3.56
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7