N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(4-methylphenoxy)acetamide

• ChemBase ID: 414173
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1c(N2CC(CNC(=O)COc3ccc(cc3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-14-3-5-17(6-4-14)26-13-18(24)20-10-15-7-8-23(12-15)16-9-19(25)22(2)21-11-16/h3-6,9,11,15H,7-8,10,12-13H2,1-2H3,(H,20,24)
• InChIKey: AYZFTGQLCKYRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(4-methylphenoxy)acetamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(4-methylphenoxy)acetamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(4-methylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7202634
• LogD (pH = 7.4): 0.72026455
• Log P: 0.7202646
• Molar Refractivity: 100.4989 cm^3
• Polarizability: 37.46912 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.61
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6