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

• ChemBase ID: 486800
• Molecular Formular: C11H15N7S
• Molecular Mass: 277.3487
• Monoisotopic Mass: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCn1nncc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCCn1nncc1)C
• InChI: InChI=1S/C11H15N7S/c1-8-9-10(17(2)15-8)14-11(19-9)12-4-3-6-18-7-5-13-16-18/h5,7H,3-4,6H2,1-2H3,(H,12,14)
• InChIKey: RBKWRVOJTDGQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7488592
• LogD (pH = 7.4): 0.7494009
• Log P: 0.7494078
• Molar Refractivity: 96.7076 cm^3
• Polarizability: 27.453074 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: 1.09
• LOG S: -2.15
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5