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

• ChemBase ID: 766598
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1cn(nc1C)C
• InChI: InChI=1S/C22H23N3O3/c1-15-18(13-25(2)24-15)12-23-22(26)11-19(16-6-4-3-5-7-16)17-8-9-20-21(10-17)28-14-27-20/h3-10,13,19H,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: QYSOWLTUNMXYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.799348
• LogD (pH = 7.4): 2.8000472
• Log P: 2.8000562
• Molar Refractivity: 117.2035 cm^3
• Polarizability: 40.87764 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: 2.38
• LOG S: -5.14
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6