4-{[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]methyl}-2-phenyl-2H-1,2,3-triazole

• ChemBase编号: 726071
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c1(c2n(Cc3nn(nc3)c3ccccc3)ccn2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1Cc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C16H16N8/c1-2-23-16(18-12-20-23)15-17-8-9-22(15)11-13-10-19-24(21-13)14-6-4-3-5-7-14/h3-10,12H,2,11H2,1H3
• InChIKey: SCGVXMUECBFXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5534579
• LogD (pH = 7.4): 1.594843
• Log P: 1.5954
• 摩尔折射率: 133.5026 cm^3
• 极化性: 33.813175 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.18
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5