N-{2-[2-(trifluoromethyl)phenyl]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 464734
• Molecular Formular: C15H12F3N5O
• Molecular Mass: 335.2838896
• Monoisotopic Mass: 335.09939469
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H12F3N5O/c16-15(17,18)12-4-2-1-3-10(12)7-8-19-14(24)11-5-6-13-20-21-22-23(13)9-11/h1-6,9H,7-8H2,(H,19,24)
• InChIKey: DHMLOPFVIAFQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-{2-[2-(trifluoromethyl)phenyl]ethyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-{2-[2-(trifluoromethyl)phenyl]ethyl}tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7682316
• LogD (pH = 7.4): 2.7682314
• Log P: 2.7682319
• Molar Refractivity: 93.4672 cm^3
• Polarizability: 28.868454 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.96
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5