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

• ChemBase ID: 692782
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)Cc1cccs1)n1cccn1
• InChI: InChI=1S/C16H22N4OS/c1-2-15(20-7-4-6-17-20)16(21)19-10-8-18(9-11-19)13-14-5-3-12-22-14/h3-7,12,15H,2,8-11,13H2,1H3
• InChIKey: XQCTUQUPWQEGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-1-one
• Synonyms: 1-[2-(1H-pyrazol-1-yl)butanoyl]-4-(2-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7579574
• LogD (pH = 7.4): 1.9939378
• Log P: 2.0952594
• Molar Refractivity: 99.2321 cm^3
• Polarizability: 33.96741 Å^3
• Polar Surface Area: 41.37 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: 1.8
• LOG S: -3.06
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5