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

• ChemBase ID: 438707
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c12c(NC(=O)CC1c1cc(c(cc1C)C)Cn1ncnc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C17H18N6O/c1-10-3-11(2)13(4-12(10)7-23-9-18-8-20-23)14-5-16(24)21-17-15(14)6-19-22-17/h3-4,6,8-9,14H,5,7H2,1-2H3,(H2,19,21,22,24)
• InChIKey: WRFHTOQWRONISB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3285034
• LogD (pH = 7.4): 2.3287046
• Log P: 2.3287396
• Molar Refractivity: 105.6029 cm^3
• Polarizability: 33.544056 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.26
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3