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

• ChemBase ID: 646992
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: n12c(sc(n1)CCc1c[nH]c3c1cccc3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5S/c1-2-5-14-18-19-16-21(14)20-15(22-16)9-8-11-10-17-13-7-4-3-6-12(11)13/h3-4,6-7,10,17H,2,5,8-9H2,1H3
• InChIKey: LRJCFWYAXCGLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.180613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.591147
• LogD (pH = 7.4): 3.59115
• Log P: 3.59115
• Molar Refractivity: 110.344 cm^3
• Polarizability: 33.986355 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -5.53
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5