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

• ChemBase ID: 539157
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C16H16N6OS/c1-10-14-15(22(2)20-10)19-16(24-14)17-9-13-18-12(21-23-13)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: UPMDHQDOXFASEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.945669
• LogD (pH = 7.4): 2.946158
• Log P: 2.9461696
• Molar Refractivity: 104.3948 cm^3
• Polarizability: 34.35689 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -3.94
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5