3-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-methylpropanamide

• ChemBase ID: 549737
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1c(=O)n(ncc1N(Cc1ccccc1)C)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H20N4O2/c1-17-15(21)8-9-20-16(22)10-14(11-18-20)19(2)12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,17,21)
• InChIKey: BXNXNVGAMITILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-methylpropanamide
• IUPAC Traditional name: 3-{4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}-N-methylpropanamide
• Synonyms: 3-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.73831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45852783
• LogD (pH = 7.4): 0.458529
• Log P: 0.45852903
• Molar Refractivity: 86.6673 cm^3
• Polarizability: 32.05758 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -1.87
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6