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

• ChemBase ID: 420773
• Molecular Formular: C18H16N4S
• Molecular Mass: 320.41144
• Monoisotopic Mass: 320.10956753
• SMILES: c1(n(ccn1)CCCc1nc2c(s1)cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nccn1CCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H16N4S/c1-2-7-16-15(6-1)21-17(23-16)8-4-11-22-12-10-20-18(22)14-5-3-9-19-13-14/h1-3,5-7,9-10,12-13H,4,8,11H2
• InChIKey: OCMRIOCKEXNRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.864412
• LogD (pH = 7.4): 3.335837
• Log P: 3.3490891
• Molar Refractivity: 101.3189 cm^3
• Polarizability: 36.788246 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -4.22
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 5