N-{1-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(1H-1,2,3-triazol-1-yl)acetamide

• ChemBase ID: 590790
• Molecular Formular: C15H15FN6O
• Molecular Mass: 314.3176032
• Monoisotopic Mass: 314.12913735
• SMILES: c1(n(ncc1C)Cc1ccc(F)cc1)NC(=O)Cn1nncc1
• Canonical SMILES: O=C(Cn1ccnn1)Nc1c(C)cnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C15H15FN6O/c1-11-8-18-22(9-12-2-4-13(16)5-3-12)15(11)19-14(23)10-21-7-6-17-20-21/h2-8H,9-10H2,1H3,(H,19,23)
• InChIKey: FCFCGZRIYGCAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(1H-1,2,3-triazol-1-yl)acetamide
• IUPAC Traditional name: N-{2-[(4-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(1,2,3-triazol-1-yl)acetamide
• Synonyms: N-[1-(4-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(1H-1,2,3-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8301972
• LogD (pH = 7.4): 1.8302616
• Log P: 1.8302628
• Molar Refractivity: 105.7072 cm^3
• Polarizability: 30.402758 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.02
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5