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

• ChemBase ID: 356411
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CC1CCN(CC1)C(C)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-13(2)20-6-3-14(4-7-20)11-17(24)21-8-5-15-16(12-21)19-22(9-10-23)18(15)25/h13-14,19,23H,3-12H2,1-2H3
• InChIKey: VZKVFMOVIOISPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-6-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-6-[2-(1-isopropylpiperidin-4-yl)acetyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 2-(2-hydroxyethyl)-6-[(1-isopropylpiperidin-4-yl)acetyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1465225
• LogD (pH = 7.4): -2.736401
• Log P: -0.8118239
• Molar Refractivity: 108.2857 cm^3
• Polarizability: 37.181065 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.43
• Polar Surface Area: 81.57 Å^2
• Rotatable Bonds: 5