5-{[2-(pyridin-3-yl)-1H-imidazol-1-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 597161
• Molecular Formular: C15H11N5S
• Molecular Mass: 293.34634
• Monoisotopic Mass: 293.07351638
• SMILES: c1(n(Cc2cc3c(nsn3)cc2)ccn1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nccn1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H11N5S/c1-2-12(9-16-5-1)15-17-6-7-20(15)10-11-3-4-13-14(8-11)19-21-18-13/h1-9H,10H2
• InChIKey: CXJXZKQDGDUJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(pyridin-3-yl)-1H-imidazol-1-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[2-(pyridin-3-yl)imidazol-1-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 5-[(2-pyridin-3-yl-1H-imidazol-1-yl)methyl]-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2891035
• LogD (pH = 7.4): 2.7414253
• Log P: 2.7536519
• Molar Refractivity: 91.9492 cm^3
• Polarizability: 32.332935 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.01
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3