3-{1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 319870
• Molecular Formular: C18H19N3S
• Molecular Mass: 309.42856
• Monoisotopic Mass: 309.12996862
• SMILES: c1(n(ccn1)CCc1c2c(sc1)CCCC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nccn1CCc1csc2c1CCCC2
• InChI: InChI=1S/C18H19N3S/c1-2-6-17-16(5-1)15(13-22-17)7-10-21-11-9-20-18(21)14-4-3-8-19-12-14/h3-4,8-9,11-13H,1-2,5-7,10H2
• InChIKey: IYIRMSRPUJSLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]imidazol-2-yl}pyridine
• Synonyms: 3-{1-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.781248
• LogD (pH = 7.4): 4.2506447
• Log P: 4.2638197
• Molar Refractivity: 100.7479 cm^3
• Polarizability: 34.751858 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.98
• LOG S: -4.86
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4