2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase ID: 710215
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: c12c(C(c3sc(C#CC(O)(C)C)cc3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2ccc(s2)C#CC(O)(C)C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C18H19N3O4S/c1-10-16-12(13-5-4-11(26-13)6-7-18(2,3)25)8-14(22)19-17(16)21(20-10)9-15(23)24/h4-5,12,25H,8-9H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: QJVWYLOUKJYXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC Traditional name: {4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• Synonyms: {4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7710714
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2538582
• LogD (pH = 7.4): -1.7786173
• Log P: 1.3270067
• Molar Refractivity: 105.9181 cm^3
• Polarizability: 36.17338 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.65
• LOG S: -2.47
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5