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

• ChemBase ID: 689456
• Molecular Formular: C15H15FN6O2
• Molecular Mass: 330.3170032
• Monoisotopic Mass: 330.12405197
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H15FN6O2/c1-9-18-14(22-19-9)7-17-15(23)12-6-10(20-21-12)8-24-13-5-3-2-4-11(13)16/h2-6H,7-8H2,1H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: UTAYETWTRUAPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.773152
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3011018
• LogD (pH = 7.4): 1.2839774
• Log P: 1.3016636
• Molar Refractivity: 85.9437 cm^3
• Polarizability: 31.012615 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.55
• LOG S: -2.45
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6