4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-ethyl-3-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 746678
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12c(nn(c2C)CC)NC(=O)CC1c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: CCn1nc2c(c1C)C(CC(=O)N2)c1cc(Cn2ncnc2)c(cc1C)C
• InChI: InChI=1S/C20H24N6O/c1-5-26-14(4)19-17(8-18(27)23-20(19)24-26)16-7-15(12(2)6-13(16)3)9-25-11-21-10-22-25/h6-7,10-11,17H,5,8-9H2,1-4H3,(H,23,24,27)
• InChIKey: XZWXEQHGHLJJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0085347
• LogD (pH = 7.4): 3.0087495
• Log P: 3.008785
• Molar Refractivity: 130.7172 cm^3
• Polarizability: 38.89991 Å^3
• Polar Surface Area: 77.63 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: 2.44
• LOG S: -4.77
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4