2-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 530992
• Molecular Formular: C15H14N6S2
• Molecular Mass: 342.44186
• Monoisotopic Mass: 342.07213648
• SMILES: c1(nc2c([nH]1)cccc2)c1n(ccn1)CCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N6S2/c1-10-19-20-15(23-10)22-9-8-21-7-6-16-14(21)13-17-11-4-2-3-5-12(11)18-13/h2-7H,8-9H2,1H3,(H,17,18)
• InChIKey: ODRUFQXGCKROIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}imidazol-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1H-imidazol-2-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.155369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4468853
• LogD (pH = 7.4): 2.5179594
• Log P: 2.5196385
• Molar Refractivity: 114.1833 cm^3
• Polarizability: 36.00477 Å^3
• Polar Surface Area: 72.28 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: 3.7
• LOG S: -4.86
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5