5-(3-fluorophenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 491855
• Molecular Formular: C16H17FN6O2
• Molecular Mass: 344.3435832
• Monoisotopic Mass: 344.13970203
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)Cn1cncn1
• InChI: InChI=1S/C16H17FN6O2/c1-11(7-23-10-18-9-19-23)20-16(24)15-6-13(21-22-15)8-25-14-4-2-3-12(17)5-14/h2-6,9-11H,7-8H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RPQHLXHQLDFVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3263942
• LogD (pH = 7.4): 1.3185303
• Log P: 1.3267378
• Molar Refractivity: 101.1035 cm^3
• Polarizability: 32.9113 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -4.51
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7