3-{1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase ID: 666806
• Molecular Formular: C19H17N5O
• Molecular Mass: 331.37118
• Monoisotopic Mass: 331.14331019
• SMILES: c12c(nc([nH]2)c2c(OCC=C)cccc2)n(nc1c1cnccc1)C
• Canonical SMILES: C=CCOc1ccccc1c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C19H17N5O/c1-3-11-25-15-9-5-4-8-14(15)18-21-17-16(13-7-6-10-20-12-13)23-24(2)19(17)22-18/h3-10,12H,1,11H2,2H3,(H,21,22)
• InChIKey: LLENYEPZPGMJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC Traditional name: 3-{1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• Synonyms: 5-[2-(allyloxy)phenyl]-1-methyl-3-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.491448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.084415
• LogD (pH = 7.4): 3.0822353
• Log P: 3.112129
• Molar Refractivity: 117.4088 cm^3
• Polarizability: 38.889828 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.49
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6