2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase ID: 422127
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(nc(c(c1C)CC(=O)NCCCn1c(=O)cccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCCn1ccccc1=O
• InChI: InChI=1S/C21H24N4O2/c1-16-19(17(2)25(23-16)18-9-4-3-5-10-18)15-20(26)22-12-8-14-24-13-7-6-11-21(24)27/h3-7,9-11,13H,8,12,14-15H2,1-2H3,(H,22,26)
• InChIKey: ILAPTBCHTSNSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(2-oxopyridin-1-yl)propyl]acetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(2-oxopyridin-1(2H)-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.684924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5725486
• LogD (pH = 7.4): 1.573439
• Log P: 1.5734503
• Molar Refractivity: 108.0258 cm^3
• Polarizability: 40.547855 Å^3
• Polar Surface Area: 67.23 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: 1.43
• LOG S: -3.08
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 7