3,5-dimethyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase ID: 519911
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(c2cc(c(c(c2)OC)OC)OC)c([nH]nc1C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18N2O3/c1-8-13(9(2)16-15-8)10-6-11(17-3)14(19-5)12(7-10)18-4/h6-7H,1-5H3,(H,15,16)
• InChIKey: UEHDIHUSXFUCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• Synonyms: 3,5-dimethyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7803646
• LogD (pH = 7.4): 1.782545
• Log P: 1.7825729
• Molar Refractivity: 74.0124 cm^3
• Polarizability: 29.160435 Å^3
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.25
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 4