4-(2,6-dimethoxyphenyl)-1H-pyrazole

• ChemBase ID: 393158
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c2c(OC)cccc2OC)c[nH]nc1
• Canonical SMILES: COc1cccc(c1c1c[nH]nc1)OC
• InChI: InChI=1S/C11H12N2O2/c1-14-9-4-3-5-10(15-2)11(9)8-6-12-13-7-8/h3-7H,1-2H3,(H,12,13)
• InChIKey: FQHVQKZDRCJPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(2,6-dimethoxyphenyl)-1H-pyrazole
• Synonyms: 4-(2,6-dimethoxyphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.846262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6092458
• LogD (pH = 7.4): 1.6093103
• Log P: 1.6093127
• Molar Refractivity: 57.808 cm^3
• Polarizability: 23.130857 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -1.57
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3