1,3-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 766352
• Molecular Formular: C8H9F3N4S
• Molecular Mass: 250.2440696
• Monoisotopic Mass: 250.05000197
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(F)(F)F
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC(F)(F)F)C
• InChI: InChI=1S/C8H9F3N4S/c1-4-5-6(15(2)14-4)13-7(16-5)12-3-8(9,10)11/h3H2,1-2H3,(H,12,13)
• InChIKey: QCCLRVQQSVQUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: 1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.831965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7953494
• LogD (pH = 7.4): 1.7956796
• Log P: 1.7958392
• Molar Refractivity: 65.9429 cm^3
• Polarizability: 19.661913 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.47
• LOG S: -3.13
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3