2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 545503
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCCn1nccc1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCCn1cccn1)C
• InChI: InChI=1S/C17H29N5O2/c1-14(2)5-11-21-12-8-19-17(24)15(21)13-16(23)18-6-3-9-22-10-4-7-20-22/h4,7,10,14-15H,3,5-6,8-9,11-13H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: QRSHBPWVULFMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[3-(pyrazol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7943709
• LogD (pH = 7.4): -0.17405213
• Log P: 0.15750584
• Molar Refractivity: 104.3508 cm^3
• Polarizability: 36.146492 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -1.57
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8