1-ethyl-4-{1-ethyl-5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-pyrazole

• ChemBase ID: 544740
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(c2nc3c(cc2c2ccccc2)cnn3CC)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2c(cc1c1ccccc1)cnn2CC
• InChI: InChI=1S/C19H19N5/c1-3-23-13-16(12-20-23)18-17(14-8-6-5-7-9-14)10-15-11-21-24(4-2)19(15)22-18/h5-13H,3-4H2,1-2H3
• InChIKey: DICCXAKXRHCUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{1-ethyl-5-phenyl-1H-pyrazolo[3,4-b]pyridin-6-yl}-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-4-{1-ethyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl}pyrazole
• Synonyms: 1-ethyl-6-(1-ethyl-1H-pyrazol-4-yl)-5-phenyl-1H-pyrazolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3915029
• LogD (pH = 7.4): 3.3915498
• Log P: 3.3915503
• Molar Refractivity: 117.3858 cm^3
• Polarizability: 39.12592 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: -5.25
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2