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

• ChemBase编号: 676845
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: c1(c2n(ccn2)CCn2cncc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCn1cncc1
• InChI: InChI=1S/C12H15N7/c1-2-19-12(15-9-16-19)11-14-4-6-18(11)8-7-17-5-3-13-10-17/h3-6,9-10H,2,7-8H2,1H3
• InChIKey: NNZQCKBUWUAEFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08938743
• LogD (pH = 7.4): 0.41817635
• Log P: 0.4858423
• 摩尔折射率: 103.7431 cm^3
• 极化性: 26.232239 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: 0.45
• LOG S: -1.46
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5