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

• ChemBase ID: 759756
• Molecular Formular: C13H15N7S
• Molecular Mass: 301.3701
• Monoisotopic Mass: 301.11096452
• SMILES: c1(nnn(c1)CCc1sc(nn1)N)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)CCc1nnc(s1)N
• InChI: InChI=1S/C13H15N7S/c1-2-9-3-4-10(15-7-9)11-8-20(19-16-11)6-5-12-17-18-13(14)21-12/h3-4,7-8H,2,5-6H2,1H3,(H2,14,18)
• InChIKey: ZZSHITBNIQLJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8444613
• LogD (pH = 7.4): 1.8444957
• Log P: 1.8444961
• Molar Refractivity: 93.3398 cm^3
• Polarizability: 31.10399 Å^3
• Polar Surface Area: 95.4 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: 0.95
• LOG S: -2.21
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5