4-({5-[2-(thiophen-2-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one

• ChemBase ID: 378799
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c12n(nc(c1)CN1CC(=O)NCC1)CCN(C(=O)Cc1sccc1)C2
• Canonical SMILES: O=C1NCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H21N5O2S/c23-16-12-20(4-3-18-16)10-13-8-14-11-21(5-6-22(14)19-13)17(24)9-15-2-1-7-25-15/h1-2,7-8H,3-6,9-12H2,(H,18,23)
• InChIKey: GLHYRCHIBDFJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[2-(thiophen-2-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one
• IUPAC Traditional name: 4-({5-[2-(thiophen-2-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one
• Synonyms: 4-{[5-(2-thienylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2333237
• LogD (pH = 7.4): -0.18943475
• Log P: -0.18884517
• Molar Refractivity: 106.1506 cm^3
• Polarizability: 36.330578 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.77
• LOG S: -1.62
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4