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

• ChemBase ID: 731844
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C15H22N6O/c1-6-21-13(16-8-17-21)9-7-10(22)18-14-11(9)12(15(2,3)4)19-20(14)5/h8-9H,6-7H2,1-5H3,(H,18,22)
• InChIKey: ALBMNMQLLXETAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.23611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6049349
• LogD (pH = 7.4): 1.6052214
• Log P: 1.6052257
• Molar Refractivity: 107.5575 cm^3
• Polarizability: 31.329214 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.15
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 3