5-(morpholine-4-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 786169
• Molecular Formular: C11H16N4O5S
• Molecular Mass: 316.33354
• Monoisotopic Mass: 316.08414063
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)O)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H16N4O5S/c16-11(17)10-7-9-8-14(1-2-15(9)12-10)21(18,19)13-3-5-20-6-4-13/h7H,1-6,8H2,(H,16,17)
• InChIKey: RWRRGERBQJTMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-(morpholin-4-ylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.164955
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.6816776
• LogD (pH = 7.4): -4.822382
• Log P: -1.3708575
• Molar Refractivity: 83.8116 cm^3
• Polarizability: 28.682323 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.06
• LOG S: -2.77
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 1