2-methyl-5-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 560662
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2sc(cc2)C2OCCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H24N4O2S/c1-20-18(23)11-14(12-19-20)22-8-6-21(7-9-22)13-15-4-5-17(25-15)16-3-2-10-24-16/h4-5,11-12,16H,2-3,6-10,13H2,1H3
• InChIKey: FTIVZEQCHVVPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyridazin-3-one
• Synonyms: 2-methyl-5-(4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5561299
• LogD (pH = 7.4): 1.1286829
• Log P: 1.5605812
• Molar Refractivity: 100.6668 cm^3
• Polarizability: 37.646263 Å^3
• Polar Surface Area: 48.38 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: 0.76
• LOG S: -2.48
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4