methyl 5-(quinoline-8-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 789232
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)c1c2ncccc2ccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C17H16N4O4S/c1-25-17(22)14-10-13-11-20(8-9-21(13)19-14)26(23,24)15-6-2-4-12-5-3-7-18-16(12)15/h2-7,10H,8-9,11H2,1H3
• InChIKey: APYAVEHWHBZHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(quinoline-8-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-(quinoline-8-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-(quinolin-8-ylsulfonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.274416
• LogD (pH = 7.4): 1.27442
• Log P: 1.27442
• Molar Refractivity: 105.0084 cm^3
• Polarizability: 37.88002 Å^3
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.76
• LOG S: -3.42
• Polar Surface Area: 94.39 Å^2
• Rotatable Bonds: 3