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

• ChemBase ID: 359350
• Molecular Formular: C22H21N7
• Molecular Mass: 383.44904
• Monoisotopic Mass: 383.18584371
• SMILES: c12c(nc(c3c(nn(c3)c3ccccc3)c3ccncc3)[nH]1)n(nc2C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)c1cn(nc1c1ccncc1)c1ccccc1)C)C
• InChI: InChI=1S/C22H21N7/c1-14(2)18-20-22(28(3)26-18)25-21(24-20)17-13-29(16-7-5-4-6-8-16)27-19(17)15-9-11-23-12-10-15/h4-14H,1-3H3,(H,24,25)
• InChIKey: RKZIMCHDIIACJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.49264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9833734
• LogD (pH = 7.4): 3.9695995
• Log P: 3.9992611
• Molar Refractivity: 133.9375 cm^3
• Polarizability: 45.479046 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: 3.96
• LOG S: -5.38
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4