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

• ChemBase ID: 508027
• Molecular Formular: C12H12N6O2
• Molecular Mass: 272.26268
• Monoisotopic Mass: 272.10217365
• SMILES: c1(n2ncc(c2)c2c(ccc(c2)OC)OC)nnn[nH]1
• Canonical SMILES: COc1ccc(cc1c1cnn(c1)c1nnn[nH]1)OC
• InChI: InChI=1S/C12H12N6O2/c1-19-9-3-4-11(20-2)10(5-9)8-6-13-18(7-8)12-14-16-17-15-12/h3-7H,1-2H3,(H,14,15,16,17)
• InChIKey: IIAWHTLQPDNZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.697393
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1238805
• LogD (pH = 7.4): -0.03146812
• Log P: 1.330987
• Molar Refractivity: 74.2162 cm^3
• Polarizability: 27.8093 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -2.3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 4