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

• ChemBase ID: 777149
• Molecular Formular: C16H14FN5O2
• Molecular Mass: 327.3130632
• Monoisotopic Mass: 327.11315293
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(c2ccc(cc2)F)CO)cccc1
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C16H14FN5O2/c17-11-7-5-10(6-8-11)14(9-23)18-16(24)13-4-2-1-3-12(13)15-19-21-22-20-15/h1-8,14,23H,9H2,(H,18,24)(H,19,20,21,22)
• InChIKey: VIMJPRCWUDUXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1339717
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3759515
• LogD (pH = 7.4): -0.03749461
• Log P: 1.5649624
• Molar Refractivity: 98.1868 cm^3
• Polarizability: 32.10992 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.35
• LOG S: -2.74
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5