2-{2-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrrol-1-yl}-1,3-thiazole

• ChemBase ID: 712284
• Molecular Formular: C15H14N6S
• Molecular Mass: 310.37686
• Monoisotopic Mass: 310.10006548
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1n(c2nccs2)ccc1
• Canonical SMILES: c1csc(n1)n1cccc1c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C15H14N6S/c1-2-12(20(6-1)15-16-5-7-22-15)13-18-11-8-17-21(14(11)19-13)9-10-3-4-10/h1-2,5-8,10H,3-4,9H2,(H,18,19)
• InChIKey: AUPZMBMXIYVFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrrol-1-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{2-[1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrrol-1-yl}-1,3-thiazole
• Synonyms: 1-(cyclopropylmethyl)-5-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.916126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7156093
• LogD (pH = 7.4): 2.7167096
• Log P: 2.728287
• Molar Refractivity: 115.4292 cm^3
• Polarizability: 32.697624 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.23
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4