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

• ChemBase ID: 864584
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-3-13(16-8-9-19-23(16)2)20-17(24)15-10-14(21-22-15)11-6-4-5-7-12(11)18/h4-10,13H,3H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: RRGYOSJRXPZXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0673685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4587324
• LogD (pH = 7.4): 2.4499412
• Log P: 2.4589567
• Molar Refractivity: 100.9149 cm^3
• Polarizability: 34.2758 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.09
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5