3-[4-(4-methylpiperazin-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]propanamide

• ChemBase ID: 690278
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCC(=O)N
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCC(=O)N
• InChI: InChI=1S/C12H19N5O2/c1-15-4-6-16(7-5-15)10-8-12(19)17(14-9-10)3-2-11(13)18/h8-9H,2-7H2,1H3,(H2,13,18)
• InChIKey: VOIHVAHTKDUVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9531145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.975896
• LogD (pH = 7.4): -2.232814
• Log P: -1.6425005
• Molar Refractivity: 73.2081 cm^3
• Polarizability: 26.9884 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.56
• LOG S: -1.11
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 4