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

• ChemBase编号: 457671
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c1(c2n(ccn2)CC)n(ccn1)CCCn1nc(nc1C)C
• Canonical SMILES: CCn1ccnc1c1nccn1CCCn1nc(nc1C)C
• InChI: InChI=1S/C15H21N7/c1-4-20-10-6-16-14(20)15-17-7-11-21(15)8-5-9-22-13(3)18-12(2)19-22/h6-7,10-11H,4-5,8-9H2,1-3H3
• InChIKey: DZSBEMSJJXNYAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.090027
• LogD (pH = 7.4): 1.2139175
• Log P: 1.2157788
• 摩尔折射率: 117.6736 cm^3
• 极化性: 31.577602 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.38
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6