2-methyl-2-phenyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide

• ChemBase ID: 427120
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: C(=O)(C(c1ccccc1)(C)C)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)C(c1ccccc1)(C)C)CCn1cccn1
• InChI: InChI=1S/C17H23N3O/c1-14(10-13-20-12-7-11-18-20)19-16(21)17(2,3)15-8-5-4-6-9-15/h4-9,11-12,14H,10,13H2,1-3H3,(H,19,21)
• InChIKey: AREHILCVTNRDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]propanamide
• IUPAC Traditional name: 2-methyl-2-phenyl-N-[4-(pyrazol-1-yl)butan-2-yl]propanamide
• Synonyms: 2-methyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8327076
• LogD (pH = 7.4): 2.832842
• Log P: 2.8328438
• Molar Refractivity: 95.4366 cm^3
• Polarizability: 32.672527 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.06
• LOG S: -3.04
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6