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

• ChemBase ID: 359215
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-3-13(16-19-9-10(2)20-16)21-17(24)15-8-14(22-23-15)11-6-4-5-7-12(11)18/h4-9,13H,3H2,1-2H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: NBDOESFONZVFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.066295
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7689979
• LogD (pH = 7.4): 2.323917
• Log P: 2.3493512
• Molar Refractivity: 89.0824 cm^3
• Polarizability: 34.28748 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.73
• LOG S: -3.06
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 5