N-[1-(pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 672070
• Molecular Formular: C11H10F3N5O
• Molecular Mass: 285.2252096
• Monoisotopic Mass: 285.08374463
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC(c1ncncc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC(c1ccncn1)C
• InChI: InChI=1S/C11H10F3N5O/c1-6(7-2-3-15-5-16-7)17-10(20)8-4-9(19-18-8)11(12,13)14/h2-6H,1H3,(H,17,20)(H,18,19)
• InChIKey: IGQOLVWLDCUKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.359551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98603755
• LogD (pH = 7.4): 0.942579
• Log P: 0.986645
• Molar Refractivity: 64.4483 cm^3
• Polarizability: 22.854647 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -3.83
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3