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

• ChemBase ID: 541922
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccc(S(=O)(=O)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H17N3O4S/c1-23(21,22)13-4-2-11(3-5-13)9-17-6-7-18-12(10-17)8-14(16-18)15(19)20/h2-5,8H,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: GUTYWXLDYXMBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methanesulfonylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-methanesulfonylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-[4-(methylsulfonyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8450003
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6184485
• LogD (pH = 7.4): -2.7516954
• Log P: -0.37748775
• Molar Refractivity: 96.913 cm^3
• Polarizability: 33.19326 Å^3
• Polar Surface Area: 92.5 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: 0.52
• LOG S: -2.09
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4