1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase ID: 496045
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CN2C(=O)CCCCC2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CN1CCCCCC1=O
• InChI: InChI=1S/C17H25N5O3/c1-19-16(24)11-14(12-18-19)20-7-9-21(10-8-20)17(25)13-22-6-4-2-3-5-15(22)23/h11-12H,2-10,13H2,1H3
• InChIKey: SQYFFFMWFUZYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC Traditional name: 1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one
• Synonyms: 1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.453411
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0891277
• LogD (pH = 7.4): -1.0891266
• Log P: -1.0891266
• Molar Refractivity: 94.6706 cm^3
• Polarizability: 35.173233 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.35
• LOG S: -2.74
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 3