4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 755152
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c12c(NC(=O)CC1c1cc(n3nc(cc3C)C)ccc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H17N5O/c1-10-6-11(2)22(21-10)13-5-3-4-12(7-13)14-8-16(23)19-17-15(14)9-18-20-17/h3-7,9,14H,8H2,1-2H3,(H2,18,19,20,23)
• InChIKey: LUAUEZHCBVQGEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2515056
• LogD (pH = 7.4): 2.2527847
• Log P: 2.2528334
• Molar Refractivity: 90.9333 cm^3
• Polarizability: 33.31886 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.43
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2