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

• ChemBase ID: 689799
• Molecular Formular: C17H13F3N4O
• Molecular Mass: 346.3065296
• Monoisotopic Mass: 346.10414572
• SMILES: N(C(=O)c1cc(n2nccc2)ccc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)15(13-5-2-7-21-11-13)23-16(25)12-4-1-6-14(10-12)24-9-3-8-22-24/h1-11,15H,(H,23,25)
• InChIKey: YDXWSVMVHCCYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.593935
• LogD (pH = 7.4): 2.654205
• Log P: 2.6550448
• Molar Refractivity: 85.9708 cm^3
• Polarizability: 31.844841 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: 2.62
• LOG S: -2.66
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5