3-acetyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 467061
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1[nH]nc(c1)C(=O)C)/CCC=C(C)C
• InChI: InChI=1S/C16H23N3O2/c1-11(2)6-5-7-12(3)8-9-17-16(21)15-10-14(13(4)20)18-19-15/h6,8,10H,5,7,9H2,1-4H3,(H,17,21)(H,18,19)/b12-8+
• InChIKey: WBPHTVJOTYJWTH-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8628297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.234372
• LogD (pH = 7.4): 2.1112916
• Log P: 2.2362056
• Molar Refractivity: 86.5496 cm^3
• Polarizability: 31.656569 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -2.92
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 7