5-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-2,1,3-benzothiadiazole

• ChemBase ID: 409417
• Molecular Formular: C17H15N5S
• Molecular Mass: 321.3995
• Monoisotopic Mass: 321.10481651
• SMILES: n1(c(c2cc3c(nsn3)cc2)ncc1)C(c1ccncc1)CC
• Canonical SMILES: CCC(n1ccnc1c1ccc2c(c1)nsn2)c1ccncc1
• InChI: InChI=1S/C17H15N5S/c1-2-16(12-5-7-18-8-6-12)22-10-9-19-17(22)13-3-4-14-15(11-13)21-23-20-14/h3-11,16H,2H2,1H3
• InChIKey: CTCNUKRJRAESEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{1-[1-(pyridin-4-yl)propyl]imidazol-2-yl}-2,1,3-benzothiadiazole
• Synonyms: 5-[1-(1-pyridin-4-ylpropyl)-1H-imidazol-2-yl]-2,1,3-benzothiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9340897
• LogD (pH = 7.4): 3.672217
• Log P: 3.6927493
• Molar Refractivity: 100.892 cm^3
• Polarizability: 36.02025 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.42
• LOG S: -2.31
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4