N-[3-(2-fluorophenyl)propyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 314619
• Molecular Formular: C17H22FN3O
• Molecular Mass: 303.3744832
• Monoisotopic Mass: 303.17469056
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCCc1c(F)cccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCCc1ccccc1F
• InChI: InChI=1S/C17H22FN3O/c1-12-13(2)20-21(14(12)3)11-17(22)19-10-6-8-15-7-4-5-9-16(15)18/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,19,22)
• InChIKey: SSFJEWXCWXMGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluorophenyl)propyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[3-(2-fluorophenyl)propyl]-2-(trimethylpyrazol-1-yl)acetamide
• Synonyms: N-[3-(2-fluorophenyl)propyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.729351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.738332
• LogD (pH = 7.4): 2.740552
• Log P: 2.7405803
• Molar Refractivity: 96.7323 cm^3
• Polarizability: 32.095062 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.06
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6