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

• ChemBase ID: 548182
• Molecular Formular: C15H11F2N5O
• Molecular Mass: 315.2775464
• Monoisotopic Mass: 315.09316644
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(ccc(c2)F)F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccccc1c1nnn[nH]1)F
• InChI: InChI=1S/C15H11F2N5O/c16-10-5-6-13(17)9(7-10)8-18-15(23)12-4-2-1-3-11(12)14-19-21-22-20-14/h1-7H,8H2,(H,18,23)(H,19,20,21,22)
• InChIKey: WYUGUIYRRJFPGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(2,5-difluorobenzyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1490716
• LogD (pH = 7.4): 0.7355452
• Log P: 2.3379993
• Molar Refractivity: 92.4407 cm^3
• Polarizability: 29.365183 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: 1.99
• LOG S: -3.2
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4