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

• ChemBase ID: 687889
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H21N5O/c22-16(3-1-2-14-12-18-19-13-14)21-10-8-20(9-11-21)15-4-6-17-7-5-15/h4-7,12-13H,1-3,8-11H2,(H,18,19)
• InChIKey: LMAXBNWKHBRICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-[4-(pyridin-4-yl)piperazin-1-yl]butan-1-one
• Synonyms: 1-[4-(1H-pyrazol-4-yl)butanoyl]-4-pyridin-4-ylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.017782211
• LogD (pH = 7.4): 0.13066824
• Log P: 0.96529233
• Molar Refractivity: 86.2623 cm^3
• Polarizability: 32.182793 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.66
• LOG S: -1.95
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5