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

• ChemBase ID: 459180
• Molecular Formular: C12H18N4O5S
• Molecular Mass: 330.36012
• Monoisotopic Mass: 330.0997907
• SMILES: c1(nn2c(c1)CN(C(=O)C(NS(=O)(=O)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C12H18N4O5S/c1-8(14-22(3,19)20)11(17)15-4-5-16-9(7-15)6-10(13-16)12(18)21-2/h6,8,14H,4-5,7H2,1-3H3
• InChIKey: JDWKMAKUBIBTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.131064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5342889
• LogD (pH = 7.4): -1.5349938
• Log P: -1.5342797
• Molar Refractivity: 88.2355 cm^3
• Polarizability: 30.47223 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -2.44
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 4