1-ethyl-5-{4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 691405
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1sccc1)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C19H19N5S/c1-2-24-19(20-13-22-24)18-17(15-7-4-3-5-8-15)21-14-23(18)11-10-16-9-6-12-25-16/h3-9,12-14H,2,10-11H2,1H3
• InChIKey: LDHMIDXYYYVPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{5-phenyl-3-[2-(thiophen-2-yl)ethyl]imidazol-4-yl}-1,2,4-triazole
• 别名: 1-ethyl-5-{4-phenyl-1-[2-(2-thienyl)ethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.04184
• LogD (pH = 7.4): 4.0799503
• Log P: 4.080463
• 摩尔折射率: 122.8468 cm^3
• 极化性: 39.67279 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.68
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6