3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine

• ChemBase ID: 376171
• Molecular Formular: C11H11N5
• Molecular Mass: 213.23854
• Monoisotopic Mass: 213.10144538
• SMILES: c12nc([nH]c1cnn2CC)c1cnccc1
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cccnc1
• InChI: InChI=1S/C11H11N5/c1-2-16-11-9(7-13-16)14-10(15-11)8-4-3-5-12-6-8/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: VWDKBUXVRYTMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
• IUPAC Traditional name: 3-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyridine
• Synonyms: 1-ethyl-5-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.057163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8298888
• LogD (pH = 7.4): 0.8535728
• Log P: 0.8622827
• Molar Refractivity: 81.7673 cm^3
• Polarizability: 23.76353 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3