N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-propyl-1H-1,2,4-triazol-3-amine

• ChemBase ID: 605982
• Molecular Formular: C11H15N7S
• Molecular Mass: 277.3487
• Monoisotopic Mass: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1ncn(n1)CCC
• Canonical SMILES: CCCn1cnc(n1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H15N7S/c1-4-5-18-6-12-10(16-18)14-11-13-9-8(19-11)7(2)15-17(9)3/h6H,4-5H2,1-3H3,(H,13,14,16)
• InChIKey: KJMGCBZHQCFRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6188903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67400676
• LogD (pH = 7.4): 0.4984082
• Log P: 1.9842428
• Molar Refractivity: 96.0813 cm^3
• Polarizability: 27.448034 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: 1.79
• LOG S: -2.75
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4