1-methyl-4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 748192
• Molecular Formular: C14H11N5
• Molecular Mass: 249.27064
• Monoisotopic Mass: 249.10144538
• SMILES: c12c(n(cc2)C)nccc1c1c2c([nH]nc2)ncc1
• Canonical SMILES: Cn1ccc2c1nccc2c1ccnc2c1cn[nH]2
• InChI: InChI=1S/C14H11N5/c1-19-7-4-11-9(3-6-16-14(11)19)10-2-5-15-13-12(10)8-17-18-13/h2-8H,1H3,(H,15,17,18)
• InChIKey: MTTGQLCYVPLCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-methyl-4-{1H-pyrazolo[3,4-b]pyridin-4-yl}pyrrolo[2,3-b]pyridine
• Synonyms: 4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.52585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5523899
• LogD (pH = 7.4): 1.5650221
• Log P: 1.5655503
• Molar Refractivity: 72.7839 cm^3
• Polarizability: 29.500885 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -4.2
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 1