1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 712059
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)n1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-3-18(23-10-4-9-20-23)19(25)22-13-11-21(12-14-22)17-7-5-16(6-8-17)15(2)24/h4-10,18H,3,11-14H2,1-2H3
• InChIKey: CATGCHJIWPFZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.563398
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9064665
• LogD (pH = 7.4): 1.9066701
• Log P: 1.9066726
• Molar Refractivity: 108.6309 cm^3
• Polarizability: 36.81864 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: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -3.11
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5