5-[4-(3-propoxyphenyl)-1H-pyrazol-1-yl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 833367
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(n2ncc(c2)c2cc(OCCC)ccc2)nnn[nH]1
• Canonical SMILES: CCCOc1cccc(c1)c1cnn(c1)c1nnn[nH]1
• InChI: InChI=1S/C13H14N6O/c1-2-6-20-12-5-3-4-10(7-12)11-8-14-19(9-11)13-15-17-18-16-13/h3-5,7-9H,2,6H2,1H3,(H,15,16,17,18)
• InChIKey: XVPANOFUFNRTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-propoxyphenyl)-1H-pyrazol-1-yl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[4-(3-propoxyphenyl)pyrazol-1-yl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-[4-(3-propoxyphenyl)-1H-pyrazol-1-yl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7066584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1642883
• LogD (pH = 7.4): 1.0095115
• Log P: 2.3679886
• Molar Refractivity: 77.0256 cm^3
• Polarizability: 28.951662 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -3.44
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5