N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase ID: 626800
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc2c1nccc2
• InChI: InChI=1S/C13H14N6O/c1-9-6-11(18(2)17-9)16-12(20)8-19-13-10(7-15-19)4-3-5-14-13/h3-7H,8H2,1-2H3,(H,16,20)
• InChIKey: LPKZTCJFULTHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12989399
• LogD (pH = 7.4): 0.13057029
• Log P: 0.13057983
• Molar Refractivity: 96.1949 cm^3
• Polarizability: 27.905115 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: 0.63
• LOG S: -1.71
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 3