4-(4-phenyl-1H-imidazol-5-yl)-2,1,3-benzothiadiazole

• ChemBase ID: 673900
• Molecular Formular: C15H10N4S
• Molecular Mass: 278.3317
• Monoisotopic Mass: 278.06261734
• SMILES: c1(c2c(nc[nH]2)c2ccccc2)c2nsnc2ccc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1cccc2c1nsn2
• InChI: InChI=1S/C15H10N4S/c1-2-5-10(6-3-1)13-15(17-9-16-13)11-7-4-8-12-14(11)19-20-18-12/h1-9H,(H,16,17)
• InChIKey: QKMBEDFRGOURJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1H-imidazol-5-yl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-(5-phenyl-3H-imidazol-4-yl)-2,1,3-benzothiadiazole
• Synonyms: 4-(4-phenyl-1H-imidazol-5-yl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.54
• LOG S: -5.1
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.402801
• LogD (pH = 7.4): 3.595419
• Log P: 3.598707
• Molar Refractivity: 79.2731 cm^3
• Polarizability: 33.618553 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.273631
• H Acceptors: 3
• H Donor: 1