5-(4-methylphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 650042
• Molecular Formular: C18H15F3N4O
• Molecular Mass: 360.3331096
• Monoisotopic Mass: 360.11979578
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H15F3N4O/c1-11-4-6-12(7-5-11)14-9-15(25-24-14)17(26)23-16(18(19,20)21)13-3-2-8-22-10-13/h2-10,16H,1H3,(H,23,26)(H,24,25)
• InChIKey: YJKZZGCKLPWLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(4-methylphenyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(4-methylphenyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.082365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2787588
• LogD (pH = 7.4): 3.3303752
• Log P: 3.3399084
• Molar Refractivity: 90.9794 cm^3
• Polarizability: 34.23319 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -2.8
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5