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

• ChemBase ID: 411866
• Molecular Formular: C15H21N7
• Molecular Mass: 299.37414
• Monoisotopic Mass: 299.18584371
• SMILES: n1n2c(cc1CN1CCN(c3nccnc3)CC1)CNCC2
• Canonical SMILES: c1cnc(cn1)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H21N7/c1-2-18-15(11-16-1)21-7-5-20(6-8-21)12-13-9-14-10-17-3-4-22(14)19-13/h1-2,9,11,17H,3-8,10,12H2
• InChIKey: UHDMKEGANCEJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -1.1
• LOG S: -0.75

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9921322
• LogD (pH = 7.4): -0.8119581
• Log P: -0.371848
• Molar Refractivity: 96.6867 cm^3
• Polarizability: 32.322243 Å^3
• Polar Surface Area: 62.11 Å^2