4-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 346371
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-3-4-21-9(2)16-11(6-15(22)19-17(16)20-21)10-5-13-14(7-12(10)18)24-8-23-13/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,20,22)
• InChIKey: OBCQEZOKYNTRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2659016
• LogD (pH = 7.4): 3.2658966
• Log P: 3.2659292
• Molar Refractivity: 103.0404 cm^3
• Polarizability: 34.326897 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.17
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3