4-(2,1,3-benzothiadiazol-4-yl)-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 449373
• Molecular Formular: C16H11N5O2S
• Molecular Mass: 337.35584
• Monoisotopic Mass: 337.06334562
• SMILES: c12c(NC(=O)CC2c2c3nsnc3ccc2)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2c(N1)[nH]nc2c1ccco1)c1cccc2c1nsn2
• InChI: InChI=1S/C16H11N5O2S/c22-12-7-9(8-3-1-4-10-14(8)21-24-20-10)13-15(11-5-2-6-23-11)18-19-16(13)17-12/h1-6,9H,7H2,(H2,17,18,19,22)
• InChIKey: XAOIQEFJADHOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,1,3-benzothiadiazol-4-yl)-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(2,1,3-benzothiadiazol-4-yl)-3-(furan-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(2,1,3-benzothiadiazol-4-yl)-3-(2-furyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.491624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.56782
• LogD (pH = 7.4): 2.5644515
• Log P: 2.5678682
• Molar Refractivity: 89.4077 cm^3
• Polarizability: 35.016632 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -4.27
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2