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

• ChemBase ID: 782128
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: c12c([nH]n(c1=O)CCO)CN(Cc1oc(Sc3n(cnn3)C)cc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6O3S/c1-20-10-17-18-16(20)26-14-3-2-11(25-14)8-21-5-4-12-13(9-21)19-22(6-7-23)15(12)24/h2-3,10,19,23H,4-9H2,1H3
• InChIKey: SBIDNWNVUSNXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-6-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 2-(2-hydroxyethyl)-6-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}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): -1.532317
• LogD (pH = 7.4): -0.6355562
• Log P: -0.5955639
• Molar Refractivity: 111.0276 cm^3
• Polarizability: 37.014248 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -2.43
• Polar Surface Area: 105.11 Å^2
• Rotatable Bonds: 6