5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 370647
• Molecular Formular: C15H18N6OS2
• Molecular Mass: 362.47302
• Monoisotopic Mass: 362.09835123
• SMILES: c1(nnn(c1)CCc1sc(nn1)N)c1sc(cc1)C1OCCCC1
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)c1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C15H18N6OS2/c16-15-19-18-14(24-15)6-7-21-9-10(17-20-21)12-4-5-13(23-12)11-3-1-2-8-22-11/h4-5,9,11H,1-3,6-8H2,(H2,16,19)
• InChIKey: NNIRDZYIKUYTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-{4-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4138062
• LogD (pH = 7.4): 2.4138253
• Log P: 2.4138255
• Molar Refractivity: 106.2798 cm^3
• Polarizability: 36.269 Å^3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.25
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 5