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

• ChemBase编号: 319870
• 分子式: C18H19N3S
• 平均质量: 309.42856
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 3-{1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 3-{1-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.781248
• LogD (pH = 7.4): 4.2506447
• Log P: 4.2638197
• 摩尔折射率: 100.7479 cm^3
• 极化性: 34.751858 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.86
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4