N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 466089
• Molecular Formular: C15H22N8O2
• Molecular Mass: 346.38758
• Monoisotopic Mass: 346.18657198
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(cc1=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H22N8O2/c1-3-23-17-10-13(19-23)18-14(24)11-22-15(25)8-12(9-16-22)21-6-4-20(2)5-7-21/h8-10H,3-7,11H2,1-2H3,(H,18,19,24)
• InChIKey: GNWXVVPESIUHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(4-methyl-1-piperazinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762336
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.2682319
• LogD (pH = 7.4): -1.5253295
• Log P: -0.93484336
• Molar Refractivity: 107.8579 cm^3
• Polarizability: 34.30232 Å^3
• Polar Surface Area: 98.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.29
• LOG S: -1.08
• Polar Surface Area: 101.18 Å^2
• Rotatable Bonds: 5