6-[3-(1H-indazol-1-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 481810
• Molecular Formular: C17H16N4O
• Molecular Mass: 292.33514
• Monoisotopic Mass: 292.13241115
• SMILES: C1(=O)N(Cc2c1cccn2)CCCn1ncc2c1cccc2
• Canonical SMILES: O=C1N(CCCn2ncc3c2cccc3)Cc2c1cccn2
• InChI: InChI=1S/C17H16N4O/c22-17-14-6-3-8-18-15(14)12-20(17)9-4-10-21-16-7-2-1-5-13(16)11-19-21/h1-3,5-8,11H,4,9-10,12H2
• InChIKey: DCFMQYGNZKDHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-indazol-1-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[3-(indazol-1-yl)propyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[3-(1H-indazol-1-yl)propyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986042
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.194081
• LogD (pH = 7.4): 1.1946758
• Log P: 1.1946836
• Molar Refractivity: 94.9908 cm^3
• Polarizability: 32.806244 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.69
• LOG S: -2.77
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4