3-butanamido-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 412516
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(NC(Cn1nccc1)c1ccccc1)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C22H24N4O2/c1-2-8-21(27)24-19-12-6-11-18(15-19)22(28)25-20(16-26-14-7-13-23-26)17-9-4-3-5-10-17/h3-7,9-15,20H,2,8,16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: ZIHIUWKAHQUCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-(butyrylamino)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4440672
• LogD (pH = 7.4): 3.4441965
• Log P: 3.4441981
• Molar Refractivity: 121.3992 cm^3
• Polarizability: 41.39712 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.26
• LOG S: -4.72
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 8