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

• ChemBase ID: 864838
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2sc3c(c2)cccc3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4OS/c1-20-18(23)11-15(12-19-20)22-8-6-21(7-9-22)13-16-10-14-4-2-3-5-17(14)24-16/h2-5,10-12H,6-9,13H2,1H3
• InChIKey: ZNNRSRUJAANGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.528066
• LogD (pH = 7.4): 1.2441142
• Log P: 2.1823833
• Molar Refractivity: 98.3387 cm^3
• Polarizability: 37.80586 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.4
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3