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

• ChemBase ID: 526578
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c12c(NC(=O)CC2c2ncnn2CC)[nH]nc1c1sccc1
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(n[nH]2)c1cccs1
• InChI: InChI=1S/C14H14N6OS/c1-2-20-14(15-7-16-20)8-6-10(21)17-13-11(8)12(18-19-13)9-4-3-5-22-9/h3-5,7-8H,2,6H2,1H3,(H2,17,18,19,21)
• InChIKey: OHVUZZAHJHCWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3605808
• LogD (pH = 7.4): 1.3449998
• Log P: 1.3608667
• Molar Refractivity: 95.7017 cm^3
• Polarizability: 31.89466 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.09
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3