4-phenyl-1-(prop-2-yn-1-yl)-5-(thiophen-3-yl)-1H-imidazole

• ChemBase编号: 408309
• 分子式: C16H12N2S
• 平均质量: 264.34488
• 单一同位素质量: 264.07211939
• SMILES: n1c(c(n(c1)CC#C)c1cscc1)c1ccccc1
• Canonical SMILES: C#CCn1cnc(c1c1ccsc1)c1ccccc1
• InChI: InChI=1S/C16H12N2S/c1-2-9-18-12-17-15(13-6-4-3-5-7-13)16(18)14-8-10-19-11-14/h1,3-8,10-12H,9H2
• InChIKey: QEQYRIJCQYVYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(prop-2-yn-1-yl)-5-(thiophen-3-yl)-1H-imidazole
• IUPAC传统名: 4-phenyl-1-(prop-2-yn-1-yl)-5-(thiophen-3-yl)imidazole
• 别名: 4-phenyl-1-prop-2-yn-1-yl-5-(3-thienyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5152402
• LogD (pH = 7.4): 3.6845016
• Log P: 3.687279
• 摩尔折射率: 78.3734 cm^3
• 极化性: 32.221226 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.0
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 4