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

• ChemBase ID: 844316
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1n(cc(c1)CCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-25-14-16(13-24-25)9-10-23-22(26)12-19(17-5-3-2-4-6-17)18-7-8-20-21(11-18)28-15-27-20/h2-8,11,13-14,19H,9-10,12,15H2,1H3,(H,23,26)
• InChIKey: IBYBDCGOVILWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.957245
• LogD (pH = 7.4): 2.957346
• Log P: 2.9573472
• Molar Refractivity: 117.367 cm^3
• Polarizability: 40.959324 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: 2.0
• LOG S: -5.21
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7