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

• ChemBase ID: 490119
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1(cn(nc1)Cc1ccccc1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1cnn(c1)Cc1ccccc1)OC
• InChI: InChI=1S/C18H18N2O2/c1-21-16-9-6-10-17(22-2)18(16)15-11-19-20(13-15)12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
• InChIKey: ONDSDTRTCCHFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 3.457421
• LogD (pH = 7.4): 3.4574614
• Log P: 3.4574618
• Molar Refractivity: 97.6366 cm^3
• Polarizability: 34.517063 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.83
• LOG S: -3.76
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0