1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyridin-3-yl)piperazine

• ChemBase ID: 696662
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1n2c(cc1CN1CCN(c3cnccc3)CC1)CNCC2
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6/c1-2-15(11-17-3-1)21-8-6-20(7-9-21)13-14-10-16-12-18-4-5-22(16)19-14/h1-3,10-11,18H,4-9,12-13H2
• InChIKey: LVXFESPDVOIORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(pyridin-3-yl)piperazine
• Synonyms: 2-{[4-(3-pyridinyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.751544
• LogD (pH = 7.4): -0.20561859
• Log P: 0.2513669
• Molar Refractivity: 98.5301 cm^3
• Polarizability: 33.21237 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: 0.2
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 3