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

• ChemBase ID: 494960
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c12c(c(nn1C)c1cnccc1)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-12-9-13(2)25(22-12)8-6-14-10-16(26)21-19-17(14)18(23-24(19)3)15-5-4-7-20-11-15/h4-5,7,9,11,14H,6,8,10H2,1-3H3,(H,21,26)
• InChIKey: YHYYMLSOUVJHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.239857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.374188
• LogD (pH = 7.4): 1.3944324
• Log P: 1.3946967
• Molar Refractivity: 122.4695 cm^3
• Polarizability: 38.471436 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: 1.0
• LOG S: -2.61
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4