N-(2,2,2-trifluoroethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 335452
• Molecular Formular: C8H6F3N5O
• Molecular Mass: 245.1613496
• Monoisotopic Mass: 245.0524445
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCC(F)(F)F
• InChI: InChI=1S/C8H6F3N5O/c9-8(10,11)4-12-7(17)5-1-2-6-13-14-15-16(6)3-5/h1-3H,4H2,(H,12,17)
• InChIKey: YWEBQNUITYPXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-(2,2,2-trifluoroethyl)tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.464469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83234507
• LogD (pH = 7.4): 0.83234483
• Log P: 0.8323452
• Molar Refractivity: 63.576 cm^3
• Polarizability: 17.811434 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -2.52
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3