2-methyl-5-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole

• ChemBase ID: 540938
• Molecular Formular: C13H11N5S2
• Molecular Mass: 301.38994
• Monoisotopic Mass: 301.04558738
• SMILES: c12nc(c3sc(nc3)C)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Cc1ncc(s1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C13H11N5S2/c1-8-14-6-11(20-8)12-16-10-5-15-18(13(10)17-12)7-9-3-2-4-19-9/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: CEURZMUNYIHQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole
• IUPAC Traditional name: 2-methyl-5-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1,3-thiazole
• Synonyms: 5-(2-methyl-1,3-thiazol-5-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.309268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.133678
• LogD (pH = 7.4): 2.0950425
• Log P: 2.1390653
• Molar Refractivity: 100.1113 cm^3
• Polarizability: 30.632406 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3