3-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 324955
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1n(cc(c1)CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-2-25-14-16(13-24-25)12-23-22(26)11-19(17-6-4-3-5-7-17)18-8-9-20-21(10-18)28-15-27-20/h3-10,13-14,19H,2,11-12,15H2,1H3,(H,23,26)
• InChIKey: OYTHTHCHELDRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1-ethylpyrazol-4-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.128922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0254183
• LogD (pH = 7.4): 3.025493
• Log P: 3.0254939
• Molar Refractivity: 117.3606 cm^3
• Polarizability: 40.957405 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -5.09
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6