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

• ChemBase ID: 497448
• Molecular Formular: C17H16N6S
• Molecular Mass: 336.41414
• Monoisotopic Mass: 336.11571554
• SMILES: n1nn(cc1c1cc2c(cc1)cccc2)CCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCCn1nnc(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H16N6S/c18-17-21-20-16(24-17)6-3-9-23-11-15(19-22-23)14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10-11H,3,6,9H2,(H2,18,21)
• InChIKey: AFZNEOREUMMFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041879
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9964418
• LogD (pH = 7.4): 2.996466
• Log P: 2.9964662
• Molar Refractivity: 107.4317 cm^3
• Polarizability: 37.724304 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.0
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5