1-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-indazole

• ChemBase ID: 843921
• Molecular Formular: C14H14N6S
• Molecular Mass: 298.36616
• Monoisotopic Mass: 298.10006548
• SMILES: n12c(sc(n1)Cn1ncc3c1cccc3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cn1ncc2c1cccc2
• InChI: InChI=1S/C14H14N6S/c1-2-5-12-16-17-14-20(12)18-13(21-14)9-19-11-7-4-3-6-10(11)8-15-19/h3-4,6-8H,2,5,9H2,1H3
• InChIKey: JWSROUGUDWKUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-indazole
• IUPAC Traditional name: 1-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)indazole
• Synonyms: 1-[(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3347778
• LogD (pH = 7.4): 2.3347921
• Log P: 2.3347924
• Molar Refractivity: 114.6646 cm^3
• Polarizability: 31.33987 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -5.02
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4