4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide

• ChemBase ID: 362830
• Molecular Formular: C19H17F3N4O
• Molecular Mass: 374.3596896
• Monoisotopic Mass: 374.13544584
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(C(F)(F)F)c2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H17F3N4O/c1-12-11-13(2)26(25-12)15-8-6-14(7-9-15)18(27)24-17(19(20,21)22)16-5-3-4-10-23-16/h3-11,17H,1-2H3,(H,24,27)
• InChIKey: ZENSUCIQLYGUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.33681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2101057
• LogD (pH = 7.4): 3.2150917
• Log P: 3.2196374
• Molar Refractivity: 95.2649 cm^3
• Polarizability: 35.34167 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -3.65
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5