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

• ChemBase ID: 698851
• Molecular Formular: C15H22N6S
• Molecular Mass: 318.44038
• Monoisotopic Mass: 318.16266573
• SMILES: n12c(sc(n1)C(n1c(ncc1)C(C)C)C)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C15H22N6S/c1-9(2)8-12-17-18-15-21(12)19-14(22-15)11(5)20-7-6-16-13(20)10(3)4/h6-7,9-11H,8H2,1-5H3
• InChIKey: AHEHDZNIRKKVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-isopropyl-1-{1-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}imidazole
• Synonyms: 3-isobutyl-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): 2.2615745
• LogD (pH = 7.4): 3.0793684
• Log P: 3.2156305
• Molar Refractivity: 109.9696 cm^3
• Polarizability: 33.00019 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: 2.71
• LOG S: -3.84
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 5