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

• ChemBase ID: 835279
• Molecular Formular: C13H10F4N4S
• Molecular Mass: 330.3039128
• Monoisotopic Mass: 330.05623022
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(c(c(c(c1)F)F)F)F
• Canonical SMILES: Fc1cc(CNc2nc3c(s2)c(nn3C)C)c(c(c1F)F)F
• InChI: InChI=1S/C13H10F4N4S/c1-5-11-12(21(2)20-5)19-13(22-11)18-4-6-3-7(14)9(16)10(17)8(6)15/h3H,4H2,1-2H3,(H,18,19)
• InChIKey: KELYJXPAHUNHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1355135
• LogD (pH = 7.4): 3.1360173
• Log P: 3.1360238
• Molar Refractivity: 85.971 cm^3
• Polarizability: 26.933865 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: 3.02
• LOG S: -4.19
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3