3-acetyl-N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 427552
• Molecular Formular: C14H14FN3O3
• Molecular Mass: 291.2776632
• Monoisotopic Mass: 291.10191954
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: CC(c1ccc(c(c1)F)O)NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C14H14FN3O3/c1-7(9-3-4-13(20)10(15)5-9)16-14(21)12-6-11(8(2)19)17-18-12/h3-7,20H,1-2H3,(H,16,21)(H,17,18)
• InChIKey: HLMOHCSNUARYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.748202
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1930324
• LogD (pH = 7.4): 1.0280981
• Log P: 1.1954299
• Molar Refractivity: 74.8575 cm^3
• Polarizability: 27.386305 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.12
• LOG S: -1.95
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4