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

• ChemBase ID: 646756
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C17H18N6S/c1-12-15-16(22(2)21-12)20-17(24-15)18-8-14-9-19-23(11-14)10-13-6-4-3-5-7-13/h3-7,9,11H,8,10H2,1-2H3,(H,18,20)
• InChIKey: FMBLGZTVXJGQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7169712
• LogD (pH = 7.4): 2.717542
• Log P: 2.7175493
• Molar Refractivity: 118.6214 cm^3
• Polarizability: 36.018322 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.81
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5