N-[2-(2,5-dimethylphenoxy)ethyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 830280
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCCOc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCNC(=O)c1[nH][nH]c(=O)c1)C
• InChI: InChI=1S/C14H17N3O3/c1-9-3-4-10(2)12(7-9)20-6-5-15-14(19)11-8-13(18)17-16-11/h3-4,7-8H,5-6H2,1-2H3,(H,15,19)(H2,16,17,18)
• InChIKey: OATAMDMMEXURHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)ethyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)ethyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-[2-(2,5-dimethylphenoxy)ethyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.967168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34432653
• LogD (pH = 7.4): -0.2916173
• Log P: 0.9084229
• Molar Refractivity: 86.3004 cm^3
• Polarizability: 28.198503 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.27
• LOG S: -2.29
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 5