N-[2-(3-fluorophenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 752890
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O/c1-2-4-13-10-14(19-18-13)15(20)17-8-7-11-5-3-6-12(16)9-11/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,17,20)(H,18,19)
• InChIKey: KYNVRLLECIHTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.70391
• LogD (pH = 7.4): 2.7023666
• Log P: 2.7040582
• Molar Refractivity: 77.0014 cm^3
• Polarizability: 28.372105 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.02
• LOG S: -2.93
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6