2,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

• ChemBase ID: 484593
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(ccc(c1)OC)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C)OC
• InChI: InChI=1S/C22H25N3O3/c1-14-8-6-7-9-20(14)25-16(3)19(13-23-25)15(2)24-22(26)18-12-17(27-4)10-11-21(18)28-5/h6-13,15H,1-5H3,(H,24,26)
• InChIKey: FUKYTERTBSLTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide
• IUPAC Traditional name: 2,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}benzamide
• Synonyms: 2,5-dimethoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6719754
• LogD (pH = 7.4): 3.6720676
• Log P: 3.672069
• Molar Refractivity: 110.5435 cm^3
• Polarizability: 42.072292 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -5.73
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4