4-(4-{3-tert-butyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1,2,3-thiadiazole

• ChemBase ID: 435488
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: c12c(nc([nH]2)c2ccc(c3nnsc3)cc2)n(nc1C(C)(C)C)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(cc1)c1csnn1)C(C)(C)C
• InChI: InChI=1S/C17H18N6S/c1-17(2,3)14-13-16(23(4)21-14)19-15(18-13)11-7-5-10(6-8-11)12-9-24-22-20-12/h5-9H,1-4H3,(H,18,19)
• InChIKey: JDMADPHHMPMVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{3-tert-butyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1,2,3-thiadiazole
• IUPAC Traditional name: 4-(4-{3-tert-butyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)-1,2,3-thiadiazole
• Synonyms: 3-tert-butyl-1-methyl-5-[4-(1,2,3-thiadiazol-4-yl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.069745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.246864
• LogD (pH = 7.4): 4.267433
• Log P: 4.275867
• Molar Refractivity: 116.5317 cm^3
• Polarizability: 37.985443 Å^3
• Polar Surface Area: 72.28 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: 4.12
• LOG S: -5.19
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3