N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 489614
• Molecular Formular: C18H15F3N4O2
• Molecular Mass: 376.3325096
• Monoisotopic Mass: 376.1147104
• SMILES: n1(c2cc(C(=O)NCC(c3c(C(F)(F)F)cccc3)O)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C18H15F3N4O2/c19-18(20,21)15-7-2-1-6-14(15)16(26)9-22-17(27)12-4-3-5-13(8-12)25-10-23-24-11-25/h1-8,10-11,16,26H,9H2,(H,22,27)
• InChIKey: DDLCRKWDTYLVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8221258
• LogD (pH = 7.4): 1.8222598
• Log P: 1.8222617
• Molar Refractivity: 104.7465 cm^3
• Polarizability: 34.358505 Å^3
• Polar Surface Area: 80.04 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: 1.71
• LOG S: -3.4
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6