3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 570048
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6OS/c23-15(2-1-13-11-14-12-17-3-5-22(14)19-13)20-6-8-21(9-7-20)16-18-4-10-24-16/h4,10-11,17H,1-3,5-9,12H2
• InChIKey: BXIISJYPNKCXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[4-(1,3-thiazol-2-yl)-1-piperazinyl]propyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.728219
• LogD (pH = 7.4): -0.052679125
• Log P: 0.38585588
• Molar Refractivity: 104.4486 cm^3
• Polarizability: 35.29341 Å^3
• Polar Surface Area: 66.29 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: -1.08
• LOG S: -2.11
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4