N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 650369
• Molecular Formular: C12H11F4N5O
• Molecular Mass: 317.2422528
• Monoisotopic Mass: 317.08997288
• SMILES: n1nn(cn1)CCC(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C12H11F4N5O/c13-10-2-1-9(12(14,15)16)5-8(10)6-17-11(22)3-4-21-7-18-19-20-21/h1-2,5,7H,3-4,6H2,(H,17,22)
• InChIKey: ZLKLBXHWRKRKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.743314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2294645
• LogD (pH = 7.4): 1.229463
• Log P: 1.2294648
• Molar Refractivity: 81.8402 cm^3
• Polarizability: 24.745531 Å^3
• Polar Surface Area: 72.7 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: 1.92
• LOG S: -3.41
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5