2-(1-benzothiophen-7-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 410210
• Molecular Formular: C14H13N3S
• Molecular Mass: 255.33812
• Monoisotopic Mass: 255.08301843
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2sccc2ccc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1cccc2c1scc2
• InChI: InChI=1S/C14H13N3S/c1-2-9-5-7-18-13(9)10(3-1)14-16-11-4-6-15-8-12(11)17-14/h1-3,5,7,15H,4,6,8H2,(H,16,17)
• InChIKey: BLKZMUFIOLMFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-7-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(1-benzothiophen-7-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-(1-benzothien-7-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.96317
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43044907
• LogD (pH = 7.4): 1.2974811
• Log P: 2.1265798
• Molar Refractivity: 83.4778 cm^3
• Polarizability: 29.855967 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.23
• LOG S: -2.81
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1