1-(1-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 709784
• Molecular Formular: C18H20N6S
• Molecular Mass: 352.4566
• Monoisotopic Mass: 352.14701567
• SMILES: n12c(sc(n1)C(n1c(ncc1)C(C)C)C)nnc2Cc1ccccc1
• Canonical SMILES: CC(c1nccn1C(c1nn2c(s1)nnc2Cc1ccccc1)C)C
• InChI: InChI=1S/C18H20N6S/c1-12(2)16-19-9-10-23(16)13(3)17-22-24-15(20-21-18(24)25-17)11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3
• InChIKey: XKLXLSOUXPSPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-(1-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-isopropylimidazole
• Synonyms: 3-benzyl-6-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6637917
• LogD (pH = 7.4): 3.4815845
• Log P: 3.6178467
• Molar Refractivity: 120.915 cm^3
• Polarizability: 37.047394 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -4.39
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5