1-ethyl-4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 589357
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c12c(NC(=O)CC1c1sc(nc1)c1c(OC)cccc1)n(nc2)CC
• Canonical SMILES: COc1ccccc1c1ncc(s1)C1CC(=O)Nc2c1cnn2CC
• InChI: InChI=1S/C18H18N4O2S/c1-3-22-17-13(9-20-22)12(8-16(23)21-17)15-10-19-18(25-15)11-6-4-5-7-14(11)24-2/h4-7,9-10,12H,3,8H2,1-2H3,(H,21,23)
• InChIKey: LLFFHGJIYJRNCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-ethyl-4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-ethyl-4-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.256989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4695349
• LogD (pH = 7.4): 2.4697292
• Log P: 2.469732
• Molar Refractivity: 118.3691 cm^3
• Polarizability: 36.91131 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.33
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4