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

• ChemBase ID: 587147
• Molecular Formular: C11H15N7S
• Molecular Mass: 277.3487
• Monoisotopic Mass: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCn1ncnc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCCn1cncn1)C
• InChI: InChI=1S/C11H15N7S/c1-8-9-10(17(2)16-8)15-11(19-9)13-4-3-5-18-7-12-6-14-18/h6-7H,3-5H2,1-2H3,(H,13,15)
• InChIKey: MCCYNCRORZWUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44297808
• LogD (pH = 7.4): 0.4437541
• Log P: 0.443764
• Molar Refractivity: 97.5247 cm^3
• Polarizability: 27.448538 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: 0.62
• LOG S: -1.75
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5