3-[1-tert-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 409967
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nc(n(n1)C(C)(C)C)C1CS(=O)(=O)CC1)c1c[nH]c2c1cccc2
• Canonical SMILES: O=S1(=O)CCC(C1)c1nc(nn1C(C)(C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-18(2,3)22-17(12-8-9-25(23,24)11-12)20-16(21-22)14-10-19-15-7-5-4-6-13(14)15/h4-7,10,12,19H,8-9,11H2,1-3H3
• InChIKey: FQMISFOROXIVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-tert-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[2-tert-butyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-[1-tert-butyl-5-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazol-3-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.241173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3057077
• LogD (pH = 7.4): 2.305714
• Log P: 2.3057146
• Molar Refractivity: 120.2296 cm^3
• Polarizability: 39.834076 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.41
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 3