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

• ChemBase ID: 513229
• Molecular Formular: C18H18FN5O
• Molecular Mass: 339.3668232
• Monoisotopic Mass: 339.14953844
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(Cc2ccc(F)cc2)(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CC(NC(=O)c1ccccc1c1[nH]nnn1)(C)C
• InChI: InChI=1S/C18H18FN5O/c1-18(2,11-12-7-9-13(19)10-8-12)20-17(25)15-6-4-3-5-14(15)16-21-23-24-22-16/h3-10H,11H2,1-2H3,(H,20,25)(H,21,22,23,24)
• InChIKey: BAZLKVOIPJZJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.56 Å^2
• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.8
• Rotatable Bonds: 5

JChem

• LogD (pH = 5.5): 1.9921486
• Acid pKa: 4.134054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 7.4): 1.578655
• Log P: 3.1811101
• Molar Refractivity: 106.0363 cm^3
• Polarizability: 35.127495 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true