3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 616723
• Molecular Formular: C15H17F3N4O
• Molecular Mass: 326.3168896
• Monoisotopic Mass: 326.13544584
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C15H17F3N4O/c1-9(2)7-10-8-12(22-21-10)14(23)20-13(15(16,17)18)11-5-3-4-6-19-11/h3-6,8-9,13H,7H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SHINWDBDGUEJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-methylpropyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.913076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5821345
• LogD (pH = 7.4): 2.5786579
• Log P: 2.5905662
• Molar Refractivity: 79.0949 cm^3
• Polarizability: 28.98787 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -2.12
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6