5-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 706298
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1c(=O)n(ncc1N1CCN(C2CN(CC2)Cc2ccccc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-22-20(26)13-19(14-21-22)25-11-9-24(10-12-25)18-7-8-23(16-18)15-17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15-16H2,1H3
• InChIKey: HLFYESHMEXCFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]-2-methylpyridazin-3-one
• Synonyms: 5-[4-(1-benzyl-3-pyrrolidinyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.258277
• LogD (pH = 7.4): -0.78379244
• Log P: 1.1407655
• Molar Refractivity: 105.8002 cm^3
• Polarizability: 39.80624 Å^3
• Polar Surface Area: 42.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -2.52
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4