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

• ChemBase ID: 634361
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c([nH]n(c1=O)CCO)CN(c1nnc(cc1)c1ccccc1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-11-10-23-18(25)14-8-9-22(12-16(14)21-23)17-7-6-15(19-20-17)13-4-2-1-3-5-13/h1-7,21,24H,8-12H2
• InChIKey: AEEHKPQAPWJACN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-6-(6-phenylpyridazin-3-yl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-6-(6-phenylpyridazin-3-yl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 2-(2-hydroxyethyl)-6-(6-phenylpyridazin-3-yl)-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): 0.8332687
• LogD (pH = 7.4): 0.83387476
• Log P: 0.8338825
• Molar Refractivity: 107.8283 cm^3
• Polarizability: 36.625767 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.6
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4