4-{1-phenyl-4-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazol-3-yl}pyridine

• ChemBase ID: 762539
• Molecular Formular: C21H19N7
• Molecular Mass: 369.42246
• Monoisotopic Mass: 369.17019364
• SMILES: c12nc(c3c(nn(c3)c3ccccc3)c3ccncc3)[nH]c1cnn2C(C)C
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1cn(nc1c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C21H19N7/c1-14(2)28-21-18(12-23-28)24-20(25-21)17-13-27(16-6-4-3-5-7-16)26-19(17)15-8-10-22-11-9-15/h3-14H,1-2H3,(H,24,25)
• InChIKey: YXGQWEJVLHCKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-phenyl-4-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazol-3-yl}pyridine
• IUPAC Traditional name: 4-(4-{1-isopropyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-phenylpyrazol-3-yl)pyridine
• Synonyms: 1-isopropyl-5-[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.656544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3830094
• LogD (pH = 7.4): 3.377091
• Log P: 3.3977518
• Molar Refractivity: 129.312 cm^3
• Polarizability: 43.7161 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -4.97
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4