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

• ChemBase ID: 686808
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1cc(n[nH]1)c1n(ccc1)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H20N6O3/c1-21-5-2-3-15(21)12-9-13(19-18-12)17(26)22-6-4-11-14(10-22)20-23(7-8-24)16(11)25/h2-3,5,9,20,24H,4,6-8,10H2,1H3,(H,18,19)
• InChIKey: KZPXXMZCBNWJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-6-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-6-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• Synonyms: 2-(2-hydroxyethyl)-6-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.341806
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9255093
• LogD (pH = 7.4): -0.93025386
• Log P: -0.9254376
• Molar Refractivity: 107.3495 cm^3
• Polarizability: 36.42349 Å^3
• Polar Surface Area: 106.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.3
• LOG S: -2.0
• Polar Surface Area: 111.94 Å^2
• Rotatable Bonds: 4