3-{1-[(5-chloro-1-benzothiophen-3-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 727070
• Molecular Formular: C17H12ClN3S
• Molecular Mass: 325.81528
• Monoisotopic Mass: 325.04404608
• SMILES: n1(c(ncc1)c1cnccc1)Cc1c2c(sc1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)Cn1ccnc1c1cccnc1
• InChI: InChI=1S/C17H12ClN3S/c18-14-3-4-16-15(8-14)13(11-22-16)10-21-7-6-20-17(21)12-2-1-5-19-9-12/h1-9,11H,10H2
• InChIKey: ALGJSPLADQEQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chloro-1-benzothiophen-3-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[(5-chloro-1-benzothiophen-3-yl)methyl]imidazol-2-yl}pyridine
• Synonyms: 3-{1-[(5-chloro-1-benzothien-3-yl)methyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6257274
• LogD (pH = 7.4): 4.077875
• Log P: 4.090092
• Molar Refractivity: 99.6117 cm^3
• Polarizability: 35.8961 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.96
• LOG S: -5.81
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3