N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 699702
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCC(c1ccco1)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-3-5-17-14-19(25(2)24-17)21(26)23-12-11-18(20-6-4-13-27-20)15-7-9-16(22)10-8-15/h4,6-10,13-14,18H,3,5,11-12H2,1-2H3,(H,23,26)
• InChIKey: PDNSAVJRHLYFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.675326
• LogD (pH = 7.4): 3.6754177
• Log P: 3.6754189
• Molar Refractivity: 113.9299 cm^3
• Polarizability: 38.430027 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.44438
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.48
• LOG S: -4.86
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1