2-[4-(4-acetylphenyl)-1H-pyrazol-1-yl]propanamide

• ChemBase ID: 864638
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: n1(ncc(c1)c1ccc(C(=O)C)cc1)C(C(=O)N)C
• Canonical SMILES: CC(n1ncc(c1)c1ccc(cc1)C(=O)C)C(=O)N
• InChI: InChI=1S/C14H15N3O2/c1-9(14(15)19)17-8-13(7-16-17)12-5-3-11(4-6-12)10(2)18/h3-9H,1-2H3,(H2,15,19)
• InChIKey: KUAOYVVTPYIKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-acetylphenyl)-1H-pyrazol-1-yl]propanamide
• IUPAC Traditional name: 2-[4-(4-acetylphenyl)pyrazol-1-yl]propanamide
• Synonyms: 2-[4-(4-acetylphenyl)-1H-pyrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5148945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8457407
• LogD (pH = 7.4): 0.8457832
• Log P: 0.8457837
• Molar Refractivity: 82.9011 cm^3
• Polarizability: 28.55069 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -1.68
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 4