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

• ChemBase ID: 709476
• Molecular Formular: C15H21N7S
• Molecular Mass: 331.43914
• Monoisotopic Mass: 331.15791471
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1n(cnn1)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H21N7S/c1-9-12-14(21(3)20-9)18-15(23-12)17-10(2)13-19-16-8-22(13)11-6-4-5-7-11/h8,10-11H,4-7H2,1-3H3,(H,17,18)
• InChIKey: BNAXSHIJPKJKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7060215
• LogD (pH = 7.4): 1.70659
• Log P: 1.706603
• Molar Refractivity: 103.4072 cm^3
• Polarizability: 34.066395 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.6
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4