N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide

• ChemBase ID: 549299
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: c1c(N2CC(CNC(=O)CCCCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCCCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H26N4O2/c1-3-4-5-6-15(21)17-10-13-7-8-20(12-13)14-9-16(22)19(2)18-11-14/h9,11,13H,3-8,10,12H2,1-2H3,(H,17,21)
• InChIKey: ZLNVHEXGDXRPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}hexanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}hexanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.93515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7241799
• LogD (pH = 7.4): 0.7241815
• Log P: 0.7241815
• Molar Refractivity: 87.9255 cm^3
• Polarizability: 32.795654 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7