diethyl({2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 846539
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c(ncn1CCN(CC)CC)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: CCN(CCn1cnc(c1c1ncc[nH]1)c1ccccc1)CC
• InChI: InChI=1S/C18H23N5/c1-3-22(4-2)12-13-23-14-21-16(15-8-6-5-7-9-15)17(23)18-19-10-11-20-18/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)
• InChIKey: NEVJUFZMEQGXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: diethyl({2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl})amine
• 别名: N,N-diethyl-2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethanamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.94
• LOG S: -2.96
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.0816791
• LogD (pH = 7.4): 0.44516203
• Log P: 2.6700892
• 摩尔折射率: 104.1239 cm^3
• 极化性: 37.748135 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.026385
• 质子受体: 3
• 质子供体: 1