methyl 5-[2-(thiophene-2-sulfonamido)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 409917
• Molecular Formular: C14H16N4O5S2
• Molecular Mass: 384.43064
• Monoisotopic Mass: 384.05621163
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H16N4O5S2/c1-23-14(20)11-7-10-9-17(4-5-18(10)16-11)12(19)8-15-25(21,22)13-3-2-6-24-13/h2-3,6-7,15H,4-5,8-9H2,1H3
• InChIKey: SUNSGCXIUZCAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(thiophene-2-sulfonamido)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[2-(thiophene-2-sulfonamido)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[(2-thienylsulfonyl)amino]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04228617
• LogD (pH = 7.4): -0.05807238
• Log P: -0.04207995
• Molar Refractivity: 100.1563 cm^3
• Polarizability: 35.058067 Å^3
• Polar Surface Area: 110.6 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: 0.59
• LOG S: -2.5
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 5