2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)acetamide

• ChemBase ID: 535342
• Molecular Formular: C14H13F3N4O3
• Molecular Mass: 342.2732296
• Monoisotopic Mass: 342.09397496
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC(=O)N
• Canonical SMILES: NC(=O)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O3/c15-14(16,17)8-2-1-3-10(4-8)24-7-9-5-11(21-20-9)13(23)19-6-12(18)22/h1-5H,6-7H2,(H2,18,22)(H,19,23)(H,20,21)
• InChIKey: WAULKYUJUCTRPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)acetamide
• IUPAC Traditional name: 2-({5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazol-3-yl}formamido)acetamide
• Synonyms: N-(2-amino-2-oxoethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.773182
• LogD (pH = 7.4): 0.764998
• Log P: 0.77328867
• Molar Refractivity: 78.1823 cm^3
• Polarizability: 28.357187 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.34
• LOG S: -3.3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7