2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 392145
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCCn1cccn1
• InChI: InChI=1S/C17H23N5O2S/c23-16(18-5-2-8-22-9-3-6-20-22)12-15-17(24)19-7-10-21(15)13-14-4-1-11-25-14/h1,3-4,6,9,11,15H,2,5,7-8,10,12-13H2,(H,18,23)(H,19,24)
• InChIKey: UTOGCJSXSFEAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-[3-(pyrazol-1-yl)propyl]acetamide
• Synonyms: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8525349
• LogD (pH = 7.4): 0.13289765
• Log P: 0.18394223
• Molar Refractivity: 107.4311 cm^3
• Polarizability: 37.053852 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -1.64
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8