N-{2-[2-(trifluoromethoxy)phenyl]ethyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 493484
• Molecular Formular: C16H18F3N5O2
• Molecular Mass: 369.3416296
• Monoisotopic Mass: 369.1412595
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O2/c17-16(18,19)26-13-7-2-1-5-11(13)8-9-20-15(25)12-6-3-4-10-24-14(12)21-22-23-24/h1-2,5,7,12H,3-4,6,8-10H2,(H,20,25)
• InChIKey: HFFUSIIWECNZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1875749
• LogD (pH = 7.4): 3.1875746
• Log P: 3.1875749
• Molar Refractivity: 95.5211 cm^3
• Polarizability: 32.093746 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.23
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6