5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2,1,3-benzothiadiazole

• ChemBase ID: 722590
• Molecular Formular: C13H13N5S
• Molecular Mass: 271.34082
• Monoisotopic Mass: 271.08916644
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc2c(nsn2)cc1
• Canonical SMILES: c1nc2c([nH]1)CCN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H13N5S/c1-2-11-12(17-19-16-11)5-9(1)6-18-4-3-10-13(7-18)15-8-14-10/h1-2,5,8H,3-4,6-7H2,(H,14,15)
• InChIKey: NQPXOVIWVLDSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2,1,3-benzothiadiazole
• Synonyms: 5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0442705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34700492
• LogD (pH = 7.4): 1.2186887
• Log P: 1.4769348
• Molar Refractivity: 75.4258 cm^3
• Polarizability: 29.277052 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -0.92
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2