2-(1H-imidazol-4-yl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 530479
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(n(C(c2cc3c(cc2)CCCC3)C)ccn1)c1nc[nH]c1
• Canonical SMILES: CC(n1ccnc1c1c[nH]cn1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C18H20N4/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)22-9-8-20-18(22)17-11-19-12-21-17/h6-13H,2-5H2,1H3,(H,19,21)
• InChIKey: TWDSDVGWCKFMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(1H-imidazol-4-yl)-1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]imidazole
• 别名: 1-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.294137
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7607448
• LogD (pH = 7.4): 3.9605477
• Log P: 3.9639049
• 摩尔折射率: 98.1075 cm^3
• 极化性: 33.929863 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.64
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3