2-(2-hydroxyethyl)-6-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase ID: 531183
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CSc1cn(c3c1cccc3)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O3S/c1-21-11-17(14-4-2-3-5-16(14)21)27-12-18(25)22-7-6-13-15(10-22)20-23(8-9-24)19(13)26/h2-5,11,20,24H,6-10,12H2,1H3
• InChIKey: QPWGIOFINULORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-6-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-6-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 2-(2-hydroxyethyl)-6-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.053461894
• LogD (pH = 7.4): 0.05346195
• Log P: 0.053461954
• Molar Refractivity: 117.2055 cm^3
• Polarizability: 41.23485 Å^3
• Polar Surface Area: 77.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -3.37
• Polar Surface Area: 83.26 Å^2
• Rotatable Bonds: 5