N-(2,2,2-trifluoroethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 337391
• Molecular Formular: C9H12F3N5O
• Molecular Mass: 263.2196896
• Monoisotopic Mass: 263.09939469
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC(F)(F)F
• InChI: InChI=1S/C9H12F3N5O/c10-9(11,12)5-13-8(18)6-3-1-2-4-17-7(6)14-15-16-17/h6H,1-5H2,(H,13,18)
• InChIKey: MAANYQMTQYBOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2792225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6983613
• LogD (pH = 7.4): 0.693381
• Log P: 0.6984253
• Molar Refractivity: 68.5333 cm^3
• Polarizability: 20.224628 Å^3
• Polar Surface Area: 72.7 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: -2.21
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3