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

• ChemBase ID: 643918
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(N1CCN(Cc2nn3c(c2)CN(Cc2cocc2)CC3)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCN(CC1)Cc1nn2c(c1)CN(CC2)Cc1cocc1
• InChI: InChI=1S/C17H25N5O3S/c1-26(23,24)21-6-3-19(4-7-21)12-16-10-17-13-20(5-8-22(17)18-16)11-15-2-9-25-14-15/h2,9-10,14H,3-8,11-13H2,1H3
• InChIKey: HIXSURSPELDOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0417942
• LogD (pH = 7.4): -0.4666179
• Log P: -0.45238116
• Molar Refractivity: 110.4814 cm^3
• Polarizability: 38.87505 Å^3
• Polar Surface Area: 74.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.59
• LOG S: -1.76
• Polar Surface Area: 74.82 Å^2
• Rotatable Bonds: 4