5-{[4-(5-ethylfuran-2-yl)-1H-1,2,3-triazol-1-yl](phenyl)methyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 759522
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c1(sc(nn1)N)C(n1nnc(c1)c1oc(cc1)CC)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)C(c1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C17H16N6OS/c1-2-12-8-9-14(24-12)13-10-23(22-19-13)15(11-6-4-3-5-7-11)16-20-21-17(18)25-16/h3-10,15H,2H2,1H3,(H2,18,21)
• InChIKey: JUKXWTNSHBXKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6323805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.20007
• LogD (pH = 7.4): 3.2000751
• Log P: 3.2000751
• Molar Refractivity: 107.9496 cm^3
• Polarizability: 36.69139 Å^3
• Polar Surface Area: 95.65 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: 3.41
• LOG S: -4.68
• Polar Surface Area: 95.65 Å^2
• Rotatable Bonds: 5