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

• ChemBase ID: 452991
• Molecular Formular: C17H18N8S
• Molecular Mass: 366.44342
• Monoisotopic Mass: 366.13751362
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1sc(nn1)N)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1nnc(s1)N
• InChI: InChI=1S/C17H18N8S/c1-2-25-16(19-10-21-25)15-14(12-6-4-3-5-7-12)20-11-24(15)9-8-13-22-23-17(18)26-13/h3-7,10-11H,2,8-9H2,1H3,(H2,18,23)
• InChIKey: YKPDWNKJISKMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979459
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7808613
• LogD (pH = 7.4): 1.8189572
• Log P: 1.8194697
• Molar Refractivity: 124.6228 cm^3
• Polarizability: 39.05102 Å^3
• Polar Surface Area: 100.33 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: 2.95
• LOG S: -4.39
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 6