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

• ChemBase ID: 469261
• Molecular Formular: C16H17N5S
• Molecular Mass: 311.40468
• Monoisotopic Mass: 311.12046657
• SMILES: n12c(sc(n1)Cc1c([nH]c3c1cccc3)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5S/c1-3-6-14-18-19-16-21(14)20-15(22-16)9-12-10(2)17-13-8-5-4-7-11(12)13/h4-5,7-8,17H,3,6,9H2,1-2H3
• InChIKey: YFKVNZZXUCDZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.388542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3461397
• LogD (pH = 7.4): 3.3461425
• Log P: 3.3461425
• Molar Refractivity: 110.8927 cm^3
• Polarizability: 33.98512 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: 3.5
• LOG S: -5.56
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 4