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

• ChemBase ID: 832270
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H23N7O/c25-17(2-1-14-11-15-12-19-5-6-24(15)21-14)23-9-7-22(8-10-23)16-13-18-3-4-20-16/h3-4,11,13,19H,1-2,5-10,12H2
• InChIKey: VXNYWFPCGTYHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.910515
• LogD (pH = 7.4): -1.2365886
• Log P: -0.79807425
• Molar Refractivity: 105.7666 cm^3
• Polarizability: 35.70947 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.25
• LOG S: -1.93
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4