1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase ID: 833497
• Molecular Formular: C14H22N6O2S2
• Molecular Mass: 370.49348
• Monoisotopic Mass: 370.12456597
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(S(=O)(=O)N2CCCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C14H22N6O2S2/c1-11-12-13(17(2)16-11)15-14(23-12)18-7-9-20(10-8-18)24(21,22)19-5-3-4-6-19/h3-10H2,1-2H3
• InChIKey: WHRIZHLDDPUUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidine-1-sulfonyl)piperazine
• Synonyms: 1,3-dimethyl-5-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.44206327
• LogD (pH = 7.4): 0.44215545
• Log P: 0.44215664
• Molar Refractivity: 104.759 cm^3
• Polarizability: 36.628914 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.77
• LOG S: -2.55
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 1