5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 313766
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(nsn3)cc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H18N6O2S/c23-6-3-17-16(24)15-8-12-10-21(4-5-22(12)18-15)9-11-1-2-13-14(7-11)20-25-19-13/h1-2,7-8,23H,3-6,9-10H2,(H,17,24)
• InChIKey: YAYPNOLMMKFHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.61752206
• LogD (pH = 7.4): 0.727546
• Log P: 0.72914565
• Molar Refractivity: 106.403 cm^3
• Polarizability: 36.45255 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: -2.3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5