3-[3-(3,4-dimethoxyphenyl)phenyl]-1-methyl-1H-pyrazole

• ChemBase ID: 399881
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: n1c(ccn1C)c1cc(c2cc(c(cc2)OC)OC)ccc1
• Canonical SMILES: COc1cc(ccc1OC)c1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C18H18N2O2/c1-20-10-9-16(19-20)15-6-4-5-13(11-15)14-7-8-17(21-2)18(12-14)22-3/h4-12H,1-3H3
• InChIKey: ZNMUNDVVANVERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-dimethoxyphenyl)phenyl]-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-[3-(3,4-dimethoxyphenyl)phenyl]-1-methylpyrazole
• Synonyms: 3-(3',4'-dimethoxy-3-biphenylyl)-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7659411
• LogD (pH = 7.4): 3.7660627
• Log P: 3.7660644
• Molar Refractivity: 97.7882 cm^3
• Polarizability: 35.91684 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -4.68
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 4