3-(2-fluorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase ID: 847027
• Molecular Formular: C16H14FN5O
• Molecular Mass: 311.3136632
• Monoisotopic Mass: 311.11823831
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(c2c(F)cccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H14FN5O/c1-10(15-19-21-22-20-15)18-16(23)12-6-4-5-11(9-12)13-7-2-3-8-14(13)17/h2-10H,1H3,(H,18,23)(H,19,20,21,22)
• InChIKey: LEEKJZOJUMFMGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• Synonyms: 2'-fluoro-N-[1-(1H-tetrazol-5-yl)ethyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2199899
• LogD (pH = 7.4): 0.85553986
• Log P: 2.4596832
• Molar Refractivity: 86.0798 cm^3
• Polarizability: 32.109333 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.15
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4