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

• ChemBase ID: 831708
• Molecular Formular: C16H26N4OS
• Molecular Mass: 322.46884
• Monoisotopic Mass: 322.18273247
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)C1CCSCC1)n1cccn1
• InChI: InChI=1S/C16H26N4OS/c1-2-15(20-7-3-6-17-20)16(21)19-10-8-18(9-11-19)14-4-12-22-13-5-14/h3,6-7,14-15H,2,4-5,8-13H2,1H3
• InChIKey: JGEAANVNBGBUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1-[4-(thian-4-yl)piperazin-1-yl]butan-1-one
• Synonyms: 1-[2-(1H-pyrazol-1-yl)butanoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.90533483
• LogD (pH = 7.4): 0.8099456
• Log P: 1.3105651
• Molar Refractivity: 102.1827 cm^3
• Polarizability: 35.415707 Å^3
• Polar Surface Area: 41.37 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: 1.68
• LOG S: -2.99
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4