1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 755035
• Molecular Formular: C13H16N8OS
• Molecular Mass: 332.38414
• Monoisotopic Mass: 332.11677817
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H16N8OS/c1-8-9-11(19(2)18-8)16-13(23-9)21-5-3-20(4-6-21)12(22)10-14-7-15-17-10/h7H,3-6H2,1-2H3,(H,14,15,17)
• InChIKey: WMIIDMXKQBXHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1,3-dimethyl-5-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2262
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76322526
• LogD (pH = 7.4): 0.70491725
• Log P: 0.7641201
• Molar Refractivity: 98.2418 cm^3
• Polarizability: 31.568481 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.1
• LOG S: -1.99
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 2