1-[4-(4-acetylphenyl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 641827
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)C)cc2)CC1)C(Cn1nccc1)C
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)Cn1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-15(14-23-9-3-8-20-23)19(25)22-12-10-21(11-13-22)18-6-4-17(5-7-18)16(2)24/h3-9,15H,10-14H2,1-2H3
• InChIKey: GLNJFRQVMTYPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-(4-{4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-1-piperazinyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563398
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5951492
• LogD (pH = 7.4): 1.5953821
• Log P: 1.5953851
• Molar Refractivity: 108.8869 cm^3
• Polarizability: 36.819218 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.97
• LOG S: -2.78
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5