5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 345233
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(nn2c(c1)CN(Cc1sc(C#CC(O)(C)C)cc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H19N3O3S/c1-17(2,23)6-5-13-3-4-14(24-13)11-19-7-8-20-12(10-19)9-15(18-20)16(21)22/h3-4,9,23H,7-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: JYQUQZRINNRDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9078183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26049638
• LogD (pH = 7.4): -1.0889338
• Log P: -0.16670305
• Molar Refractivity: 101.0882 cm^3
• Polarizability: 34.587463 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.85
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5