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

• ChemBase ID: 659541
• Molecular Formular: C13H23N5O2S
• Molecular Mass: 313.41902
• Monoisotopic Mass: 313.157246
• SMILES: S(=O)(=O)(NC1CCN(Cc2nn3c(c2)CNCC3)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H23N5O2S/c1-21(19,20)16-11-2-5-17(6-3-11)10-12-8-13-9-14-4-7-18(13)15-12/h8,11,14,16H,2-7,9-10H2,1H3
• InChIKey: GCVYURJVSOIIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-piperidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.688067
• LogD (pH = 7.4): -2.2045639
• Log P: -1.7441373
• Molar Refractivity: 92.565 cm^3
• Polarizability: 32.408268 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.83
• LOG S: -0.23
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3