3-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase ID: 765075
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c12c(nc([nH]2)c2cc3c(cc2OC)CCC3)n(nc1c1cnccc1)C
• Canonical SMILES: COc1cc2CCCc2cc1c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C20H19N5O/c1-25-20-18(17(24-25)14-7-4-8-21-11-14)22-19(23-20)15-9-12-5-3-6-13(12)10-16(15)26-2/h4,7-11H,3,5-6H2,1-2H3,(H,22,23)
• InChIKey: GWVKLYGNCAHKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC Traditional name: 3-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• Synonyms: 5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-3-(3-pyridinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.537341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3600829
• LogD (pH = 7.4): 3.3615086
• Log P: 3.3885646
• Molar Refractivity: 121.1273 cm^3
• Polarizability: 40.067547 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -4.8
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3