2-[2-(3-chloro-1-benzothiophen-2-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 325919
• Molecular Formular: C18H14ClN3OS
• Molecular Mass: 355.84126
• Monoisotopic Mass: 355.05461076
• SMILES: c1(c2n(CC(c3cnccc3)O)ccn2)sc2c(c1Cl)cccc2
• Canonical SMILES: OC(c1cccnc1)Cn1ccnc1c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C18H14ClN3OS/c19-16-13-5-1-2-6-15(13)24-17(16)18-21-8-9-22(18)11-14(23)12-4-3-7-20-10-12/h1-10,14,23H,11H2
• InChIKey: RKYHBOVUQWECPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chloro-1-benzothiophen-2-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-[2-(3-chloro-1-benzothiophen-2-yl)imidazol-1-yl]-1-(pyridin-3-yl)ethanol
• Synonyms: 2-[2-(3-chloro-1-benzothien-2-yl)-1H-imidazol-1-yl]-1-pyridin-3-ylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.762022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.226719
• LogD (pH = 7.4): 3.4528942
• Log P: 3.4564633
• Molar Refractivity: 105.3583 cm^3
• Polarizability: 38.401695 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -3.58
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4