5-(naphthalen-2-yl)-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 450596
• Molecular Formular: C17H12N4
• Molecular Mass: 272.30398
• Monoisotopic Mass: 272.1061964
• SMILES: n1(c(nnn1)c1cc2c(cc1)cccc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnnc1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H12N4/c1-2-8-16(9-3-1)21-17(18-19-20-21)15-11-10-13-6-4-5-7-14(13)12-15/h1-12H
• InChIKey: DGNPDGDVIXEVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(naphthalen-2-yl)-1-phenyl-1,2,3,4-tetrazole
• Synonyms: 5-(2-naphthyl)-1-phenyl-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.024917
• LogD (pH = 7.4): 4.024917
• Log P: 4.024917
• Molar Refractivity: 94.5447 cm^3
• Polarizability: 33.57182 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.35
• LOG S: -4.91
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2