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

• ChemBase ID: 486973
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c12c(n(nc1C(C)C)c1ccccc1)NC(=O)CC2c1nccs1
• Canonical SMILES: O=C1CC(c2nccs2)c2c(N1)n(nc2C(C)C)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-11(2)16-15-13(18-19-8-9-24-18)10-14(23)20-17(15)22(21-16)12-6-4-3-5-7-12/h3-9,11,13H,10H2,1-2H3,(H,20,23)
• InChIKey: VYULNXFRHAZSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.931017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2674294
• LogD (pH = 7.4): 3.2678082
• Log P: 3.2678142
• Molar Refractivity: 94.8971 cm^3
• Polarizability: 36.20767 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3