2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 671329
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: O=C(Nc1n(C)ncc1c1ccccc1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H20N6O2/c1-22(2)14-9-17(26)24(20-10-14)12-16(25)21-18-15(11-19-23(18)3)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,21,25)
• InChIKey: AXNTUBZHBCJWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-(2-methyl-4-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.527545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6789516
• LogD (pH = 7.4): 0.6789553
• Log P: 0.67898804
• Molar Refractivity: 112.2066 cm^3
• Polarizability: 37.880623 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.71
• LOG S: -2.47
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5