2-(but-2-yn-1-yl)-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 717739
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CC#CC
• Canonical SMILES: CC#CCn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C13H18N4O/c1-3-4-5-17-13(18)10-12(11-14-17)16-8-6-15(2)7-9-16/h10-11H,5-9H2,1-2H3
• InChIKey: XMCXRZDPSPMBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-2-yn-1-yl)-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(but-2-yn-1-yl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• Synonyms: 2-(2-butyn-1-yl)-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8194352
• LogD (pH = 7.4): -0.0763544
• Log P: 0.5139591
• Molar Refractivity: 73.6829 cm^3
• Polarizability: 26.480385 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: -0.75
• LOG S: -1.67
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3