N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 420409
• Molecular Formular: C13H19N7S
• Molecular Mass: 305.40186
• Monoisotopic Mass: 305.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ncnn1CC)CC
• Canonical SMILES: CCC(c1ncnn1CC)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H19N7S/c1-5-9(11-14-7-15-20(11)6-2)16-13-17-12-10(21-13)8(3)18-19(12)4/h7,9H,5-6H2,1-4H3,(H,16,17)
• InChIKey: LQLSEZCCTAFCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1549425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8273041
• LogD (pH = 7.4): 1.8278037
• Log P: 1.8278176
• Molar Refractivity: 106.2764 cm^3
• Polarizability: 31.10876 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.04
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5