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

• ChemBase ID: 764587
• Molecular Formular: C18H13N5OS
• Molecular Mass: 347.39372
• Monoisotopic Mass: 347.08408106
• SMILES: c12c(n[nH]c2c2ccccc2)NC(=O)CC1c1c2nsnc2ccc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1cccc2c1nsn2)c1ccccc1
• InChI: InChI=1S/C18H13N5OS/c24-14-9-12(11-7-4-8-13-17(11)23-25-22-13)15-16(20-21-18(15)19-14)10-5-2-1-3-6-10/h1-8,12H,9H2,(H2,19,20,21,24)
• InChIKey: BPDCHLGMHGZXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.299004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5469258
• LogD (pH = 7.4): 3.5468862
• Log P: 3.546939
• Molar Refractivity: 98.3265 cm^3
• Polarizability: 38.127792 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -4.86
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2