4-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 338685
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c2c(cc(cc2)OC)OC)n(ccn1)CCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O2/c1-12-15(13(2)21-20-12)7-9-22-10-8-19-18(22)16-6-5-14(23-3)11-17(16)24-4/h5-6,8,10-11H,7,9H2,1-4H3,(H,20,21)
• InChIKey: FZBKJEHDGRKTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-{2-[2-(2,4-dimethoxyphenyl)imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole
• Synonyms: 4-{2-[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9709771
• LogD (pH = 7.4): 2.4237504
• Log P: 2.4361293
• Molar Refractivity: 104.7337 cm^3
• Polarizability: 35.89258 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.71
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6