methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 715777
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(S(=O)(=O)NC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C16H20N4O4S/c1-17-25(22,23)14-5-3-12(4-6-14)10-19-7-8-20-13(11-19)9-15(18-20)16(21)24-2/h3-6,9,17H,7-8,10-11H2,1-2H3
• InChIKey: BWWRAQGTYFFGAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[4-(methylsulfamoyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{4-[(methylamino)sulfonyl]benzyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55517054
• LogD (pH = 7.4): 0.7204397
• Log P: 0.83448607
• Molar Refractivity: 104.7331 cm^3
• Polarizability: 36.421833 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -1.84
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5