2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 638250
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(c(cn[nH]1)CNC(=O)CC1N(C(C)C)CCNC1=O)c1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)22-6-5-18-17(24)13(22)8-15(23)19-9-12-10-20-21-16(12)14-4-3-7-25-14/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,18,24)(H,19,23)(H,20,21)
• InChIKey: NLUGZMJDNXSKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.563672
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1419061
• LogD (pH = 7.4): 0.24402471
• Log P: 0.4034617
• Molar Refractivity: 97.4418 cm^3
• Polarizability: 38.37643 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.81
• LOG S: -3.38
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6