5-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 861156
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1c(N2CCN(Cc3c(OCC(=C)C)cccc3)CC2)cn[nH]c1=O
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H24N4O2/c1-15(2)14-25-18-6-4-3-5-16(18)13-22-7-9-23(10-8-22)17-11-19(24)21-20-12-17/h3-6,11-12H,1,7-10,13-14H2,2H3,(H,21,24)
• InChIKey: ARPNAPHKPXWSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]-2H-pyridazin-3-one
• Synonyms: 5-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperazin-1-yl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.379981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24042292
• LogD (pH = 7.4): 1.4032459
• Log P: 1.7671828
• Molar Refractivity: 100.2257 cm^3
• Polarizability: 37.59821 Å^3
• Polar Surface Area: 57.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6