4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 721429
• 分子式: C20H20N4S
• 平均质量: 348.4646
• 单一同位素质量: 348.14086766
• SMILES: n1c(c(n(c1)CCc1sccc1)CCn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1CCn1cccn1)CCc1cccs1
• InChI: InChI=1S/C20H20N4S/c1-2-6-17(7-3-1)20-19(10-14-24-12-5-11-22-24)23(16-21-20)13-9-18-8-4-15-25-18/h1-8,11-12,15-16H,9-10,13-14H2
• InChIKey: JTRKFIYCZJQOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 4-phenyl-5-[2-(pyrazol-1-yl)ethyl]-1-[2-(thiophen-2-yl)ethyl]imidazole
• 别名: 1-(2-{4-phenyl-1-[2-(2-thienyl)ethyl]-1H-imidazol-5-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6259992
• LogD (pH = 7.4): 4.152288
• Log P: 4.1698375
• 摩尔折射率: 113.3005 cm^3
• 极化性: 39.800304 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.93
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7