N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 430606
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C17H18FN5O2/c1-2-23-10-12(9-20-23)8-19-17(24)15-7-13(21-22-15)11-25-16-6-4-3-5-14(16)18/h3-7,9-10H,2,8,11H2,1H3,(H,19,24)(H,21,22)
• InChIKey: HMRIRELUSBERJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8760614
• LogD (pH = 7.4): 1.8680342
• Log P: 1.8762425
• Molar Refractivity: 102.7828 cm^3
• Polarizability: 33.66658 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -5.67
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6