N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 788569
• Molecular Formular: C13H14N6O2S2
• Molecular Mass: 350.41926
• Monoisotopic Mass: 350.06196572
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H14N6O2S2/c20-23(21,12-3-1-2-11-13(12)18-22-17-11)15-7-9-6-10-8-14-4-5-19(10)16-9/h1-3,6,14-15H,4-5,7-8H2
• InChIKey: LWRSLKYWZPCHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.020731
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6053941
• LogD (pH = 7.4): 0.053340033
• Log P: 0.30052397
• Molar Refractivity: 97.7453 cm^3
• Polarizability: 34.622227 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.4
• LOG S: -1.72
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 3