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

• ChemBase ID: 503064
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C18H24FN5O/c1-23-9-11-24(12-10-23)8-4-7-20-18(25)17-13-16(21-22-17)14-5-2-3-6-15(14)19/h2-3,5-6,13H,4,7-12H2,1H3,(H,20,25)(H,21,22)
• InChIKey: JGYSEXINGFAPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.177017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5007831
• LogD (pH = 7.4): 0.24345025
• Log P: 1.0020803
• Molar Refractivity: 97.5132 cm^3
• Polarizability: 37.63797 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.18
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6