N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 518410
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(cn(nc1)CC)CN(C(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)COc1ccc(cc1)C(=O)CC)C
• InChI: InChI=1S/C18H23N3O3/c1-4-17(22)15-6-8-16(9-7-15)24-13-18(23)20(3)11-14-10-19-21(5-2)12-14/h6-10,12H,4-5,11,13H2,1-3H3
• InChIKey: UHQQIVJSCNWENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390034
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7012167
• LogD (pH = 7.4): 1.701291
• Log P: 1.7012919
• Molar Refractivity: 103.5157 cm^3
• Polarizability: 35.16433 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.2
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8