4-[4-(1-ethoxyethyl)phenyl]-1-ethyl-1H-pyrazole

• ChemBase ID: 574134
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(cn(nc1)CC)c1ccc(cc1)C(OCC)C
• Canonical SMILES: CCOC(c1ccc(cc1)c1cnn(c1)CC)C
• InChI: InChI=1S/C15H20N2O/c1-4-17-11-15(10-16-17)14-8-6-13(7-9-14)12(3)18-5-2/h6-12H,4-5H2,1-3H3
• InChIKey: BRABKEFSPUPZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-ethoxyethyl)phenyl]-1-ethyl-1H-pyrazole
• IUPAC Traditional name: 4-[4-(1-ethoxyethyl)phenyl]-1-ethylpyrazole
• Synonyms: 4-[4-(1-ethoxyethyl)phenyl]-1-ethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0542424
• LogD (pH = 7.4): 3.0542982
• Log P: 3.0542989
• Molar Refractivity: 85.5807 cm^3
• Polarizability: 29.789612 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -3.77
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5