3-(1,5-dimethyl-1H-pyrazol-4-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase ID: 649338
• Molecular Formular: C13H11N5S
• Molecular Mass: 269.32494
• Monoisotopic Mass: 269.07351638
• SMILES: n12c(c3c(n(nc3)C)C)nnc1sc1c2cccc1
• Canonical SMILES: Cn1ncc(c1C)c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C13H11N5S/c1-8-9(7-14-17(8)2)12-15-16-13-18(12)10-5-3-4-6-11(10)19-13/h3-7H,1-2H3
• InChIKey: SIMXKDWIIDQKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,5-dimethyl-1H-pyrazol-4-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC Traditional name: 3-(1,5-dimethylpyrazol-4-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• Synonyms: 3-(1,5-dimethyl-1H-pyrazol-4-yl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6099018
• LogD (pH = 7.4): 1.6099738
• Log P: 1.6099746
• Molar Refractivity: 108.9951 cm^3
• Polarizability: 29.224401 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.96
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1