2-{3-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 488988
• Molecular Formular: C17H16N6S
• Molecular Mass: 336.41414
• Monoisotopic Mass: 336.11571554
• SMILES: c1(c2n(ccn2)CC)n(c2cc(c3nnc(s3)C)ccc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C17H16N6S/c1-3-22-9-7-18-15(22)16-19-8-10-23(16)14-6-4-5-13(11-14)17-21-20-12(2)24-17/h4-11H,3H2,1-2H3
• InChIKey: VWHXRYBFBURSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-{3-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]phenyl}-5-methyl-1,3,4-thiadiazole
• Synonyms: 1-ethyl-1'-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4341893
• LogD (pH = 7.4): 2.52235
• Log P: 2.5236206
• Molar Refractivity: 136.547 cm^3
• Polarizability: 36.372112 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.74
• LOG S: -4.85
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4