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

• ChemBase编号: 673910
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCc1n(cnn1)C)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C19H21N7/c1-3-25-12-20-11-16(25)19-18(15-7-5-4-6-8-15)21-13-26(19)10-9-17-23-22-14-24(17)2/h4-8,11-14H,3,9-10H2,1-2H3
• InChIKey: JPZVQAIVAIXDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7817231
• LogD (pH = 7.4): 1.2246724
• Log P: 1.2401758
• 摩尔折射率: 102.8717 cm^3
• 极化性: 40.29247 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.51
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6