2-(2H-1,3-benzodioxol-5-yl)-1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazole

• ChemBase ID: 647553
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c12n(nc(s1)C)cc(n2)CCn1c(ncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCn1ccnc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N5O2S/c1-11-20-22-9-13(19-17(22)25-11)4-6-21-7-5-18-16(21)12-2-3-14-15(8-12)24-10-23-14/h2-3,5,7-9H,4,6,10H2,1H3
• InChIKey: UISWQRJNLMZICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-imidazole
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)imidazole
• Synonyms: 6-{2-[2-(1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-2-methylimidazo[2,1-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1009877
• LogD (pH = 7.4): 2.680406
• Log P: 2.7019293
• Molar Refractivity: 123.5596 cm^3
• Polarizability: 35.55305 Å^3
• Polar Surface Area: 66.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -3.07
• Polar Surface Area: 66.47 Å^2
• Rotatable Bonds: 4