1-methyl-N-[(4-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 850235
• Molecular Formular: C13H13F3N4O
• Molecular Mass: 298.2637296
• Monoisotopic Mass: 298.10414572
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)CNC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O/c1-8-3-4-17-9(5-8)7-18-12(21)10-6-11(13(14,15)16)19-20(10)2/h3-6H,7H2,1-2H3,(H,18,21)
• InChIKey: VUGPKYNKNBUQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(4-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(4-methylpyridin-2-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: 1-methyl-N-[(4-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6671736
• LogD (pH = 7.4): 1.7594908
• Log P: 1.7608161
• Molar Refractivity: 81.3904 cm^3
• Polarizability: 25.295408 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -1.03
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4