N-ethyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 520712
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)Cc1c(C)[nH][nH]c1=O)CC
• InChI: InChI=1S/C18H23N3O3/c1-4-10-24-16-9-7-6-8-14(16)12-21(5-2)17(22)11-15-13(3)19-20-18(15)23/h4,6-9H,1,5,10-12H2,2-3H3,(H2,19,20,23)
• InChIKey: NWYZTUUAHBHNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-ethyl-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• Synonyms: N-[2-(allyloxy)benzyl]-N-ethyl-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.918802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.208836
• LogD (pH = 7.4): 1.1032815
• Log P: 1.2103897
• Molar Refractivity: 104.6869 cm^3
• Polarizability: 35.445515 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.21
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 8