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

• ChemBase ID: 677999
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1cc3c(cc1C)OCO3)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C17H21N3O4/c1-11-6-15-16(24-10-23-15)7-12(11)8-19-3-2-13-14(9-19)18-20(4-5-21)17(13)22/h6-7,18,21H,2-5,8-10H2,1H3
• InChIKey: SVEUBPCKSMGPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-6-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-6-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 2-(2-hydroxyethyl)-6-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523904
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1487184
• LogD (pH = 7.4): 0.22432284
• Log P: 0.37379944
• Molar Refractivity: 99.9664 cm^3
• Polarizability: 33.95816 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -2.88
• Polar Surface Area: 79.72 Å^2
• Rotatable Bonds: 4