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

• ChemBase ID: 355003
• Molecular Formular: C16H19N5O5S
• Molecular Mass: 393.41756
• Monoisotopic Mass: 393.11068973
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)c1ccc(NC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C16H19N5O5S/c1-17-16(23)18-11-3-5-13(6-4-11)27(24,25)20-7-8-21-12(10-20)9-14(19-21)15(22)26-2/h3-6,9H,7-8,10H2,1-2H3,(H2,17,18,23)
• InChIKey: GMJCBIOUZGTDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.719402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24460603
• LogD (pH = 7.4): 0.24460427
• Log P: 0.24460626
• Molar Refractivity: 109.5235 cm^3
• Polarizability: 37.407574 Å^3
• Polar Surface Area: 122.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -3.14
• Polar Surface Area: 122.63 Å^2
• Rotatable Bonds: 4