2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 847194
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N6O3/c27-18(21-11-16-12-22-24-20(16)15-4-2-1-3-5-15)14-26-19(28)10-17(13-23-26)25-6-8-29-9-7-25/h1-5,10,12-13H,6-9,11,14H2,(H,21,27)(H,22,24)
• InChIKey: DZTANCFRPLRPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• Synonyms: 2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363425
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.34016156
• LogD (pH = 7.4): 0.34027404
• Log P: 0.34027553
• Molar Refractivity: 109.494 cm^3
• Polarizability: 41.620308 Å^3
• Polar Surface Area: 102.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.75
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 6