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

• ChemBase ID: 759051
• Molecular Formular: C15H15N5S
• Molecular Mass: 297.3781
• Monoisotopic Mass: 297.10481651
• SMILES: n12c(sc(n1)Cc1c[nH]c3c1cccc3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H15N5S/c1-2-5-13-17-18-15-20(13)19-14(21-15)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,16H,2,5,8H2,1H3
• InChIKey: GOZZNBNBQABCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.249191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1465783
• LogD (pH = 7.4): 3.1465812
• Log P: 3.1465814
• Molar Refractivity: 105.743 cm^3
• Polarizability: 32.222874 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -5.07
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4