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

• ChemBase ID: 559288
• Molecular Formular: C18H15F3N4O2
• Molecular Mass: 376.3325096
• Monoisotopic Mass: 376.1147104
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H15F3N4O2/c1-27-12-7-5-11(6-8-12)14-10-15(25-24-14)17(26)23-16(18(19,20)21)13-4-2-3-9-22-13/h2-10,16H,1H3,(H,23,26)(H,24,25)
• InChIKey: MVAOFGWFEOIFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.793357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8940907
• LogD (pH = 7.4): 2.8867474
• Log P: 2.9024768
• Molar Refractivity: 91.9543 cm^3
• Polarizability: 35.03958 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.36
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6