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

• ChemBase ID: 481180
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: n1nc(cn1CCc1sc(nn1)N)CC(c1ccccc1)C
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C15H18N6S/c1-11(12-5-3-2-4-6-12)9-13-10-21(20-17-13)8-7-14-18-19-15(16)22-14/h2-6,10-11H,7-9H2,1H3,(H2,16,19)
• InChIKey: ALHRALUYLKAKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3825269
• LogD (pH = 7.4): 2.38255
• Log P: 2.3825502
• Molar Refractivity: 99.9253 cm^3
• Polarizability: 32.408215 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.52
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 6