5-[3-(methylcarbamoyl)benzenesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 726882
• Molecular Formular: C15H16N4O5S
• Molecular Mass: 364.37634
• Monoisotopic Mass: 364.08414063
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CC1)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C15H16N4O5S/c1-16-14(20)10-3-2-4-12(7-10)25(23,24)18-5-6-19-11(9-18)8-13(17-19)15(21)22/h2-4,7-8H,5-6,9H2,1H3,(H,16,20)(H,21,22)
• InChIKey: LCKJXLRGRKUSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methylcarbamoyl)benzenesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(methylcarbamoyl)benzenesulfonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-({3-[(methylamino)carbonyl]phenyl}sulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.164994
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2656298
• LogD (pH = 7.4): -3.4063363
• Log P: 0.045187667
• Molar Refractivity: 100.2931 cm^3
• Polarizability: 33.992596 Å^3
• Polar Surface Area: 121.6 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: 0.62
• LOG S: -2.38
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 3