1-ethyl-2-{1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 461479
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c2n(ccn2)CC)n(ccn1)CCCN1CCCC1
• Canonical SMILES: CCn1ccnc1c1nccn1CCCN1CCCC1
• InChI: InChI=1S/C15H23N5/c1-2-19-12-6-16-14(19)15-17-7-13-20(15)11-5-10-18-8-3-4-9-18/h6-7,12-13H,2-5,8-11H2,1H3
• InChIKey: YESDKLNHGLVHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{1-[3-(pyrrolidin-1-yl)propyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 1-ethyl-2-{1-[3-(pyrrolidin-1-yl)propyl]imidazol-2-yl}imidazole
• 别名: 1-ethyl-1'-(3-pyrrolidin-1-ylpropyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1212456
• LogD (pH = 7.4): -1.0501064
• Log P: 1.4271827
• 摩尔折射率: 102.0021 cm^3
• 极化性: 30.760426 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.14
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6