N-{3-[3,5-dimethyl-1-(2-oxopropyl)-1H-pyrazol-4-yl]phenyl}acetamide

• ChemBase ID: 486902
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1(nc(c(c1C)c1cc(NC(=O)C)ccc1)C)CC(=O)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1c(C)nn(c1C)CC(=O)C
• InChI: InChI=1S/C16H19N3O2/c1-10(20)9-19-12(3)16(11(2)18-19)14-6-5-7-15(8-14)17-13(4)21/h5-8H,9H2,1-4H3,(H,17,21)
• InChIKey: FXCODCRDYRCYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3,5-dimethyl-1-(2-oxopropyl)-1H-pyrazol-4-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[3,5-dimethyl-1-(2-oxopropyl)pyrazol-4-yl]phenyl}acetamide
• Synonyms: N-{3-[3,5-dimethyl-1-(2-oxopropyl)-1H-pyrazol-4-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4232949
• LogD (pH = 7.4): 1.4245657
• Log P: 1.4245819
• Molar Refractivity: 94.3375 cm^3
• Polarizability: 32.08363 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.178242

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.04
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4