1-{2-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 723272
• 分子式: C15H21ClN6O
• 平均质量: 336.81984
• 单一同位素质量: 336.146537
• SMILES: c1(c2n(ccn2)CCN2C(=O)NCC2)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nccn1CCN1CCNC1=O
• InChI: InChI=1S/C15H21ClN6O/c1-2-3-4-11-19-12(13(16)20-11)14-17-5-7-21(14)9-10-22-8-6-18-15(22)23/h5,7H,2-4,6,8-10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: FJFUBLNENSAVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)imidazol-1-yl]ethyl}imidazolidin-2-one
• 别名: 1-[2-(2'-butyl-5'-chloro-1H,1'H-2,4'-biimidazol-1-yl)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.165934
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2688272
• LogD (pH = 7.4): 1.3644882
• Log P: 1.3665401
• 摩尔折射率: 98.5641 cm^3
• 极化性: 34.2959 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.42
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7