2-(1H-pyrazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one

• ChemBase ID: 670114
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(CC1)c1cnccc1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1cccnc1)n1cccn1
• InChI: InChI=1S/C16H21N5O/c1-2-15(21-8-4-7-18-21)16(22)20-11-9-19(10-12-20)14-5-3-6-17-13-14/h3-8,13,15H,2,9-12H2,1H3
• InChIKey: XVEQNHHFMKVTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1-[4-(pyridin-3-yl)piperazin-1-yl]butan-1-one
• Synonyms: 1-[2-(1H-pyrazol-1-yl)butanoyl]-4-(3-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8434725
• LogD (pH = 7.4): 1.1256342
• Log P: 1.1313527
• Molar Refractivity: 96.0712 cm^3
• Polarizability: 32.187824 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.84
• LOG S: -2.1
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4