3-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 499662
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCCOc1cc(c(cc1)C)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H19N3O3/c1-10-4-5-13(8-11(10)2)22-7-6-17-16(21)15-9-14(12(3)20)18-19-15/h4-5,8-9H,6-7H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: NPCYSYZMFYWHJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[2-(3,4-dimethylphenoxy)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.86528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8843142
• LogD (pH = 7.4): 1.76183
• Log P: 1.8861375
• Molar Refractivity: 84.2634 cm^3
• Polarizability: 31.230236 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.07
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6