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

• ChemBase编号: 476195
• 分子式: C15H19ClN6
• 平均质量: 318.80456
• 单一同位素质量: 318.13597232
• SMILES: c1(c2n(ccn2)CCc2nc[nH]c2)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C15H19ClN6/c1-2-3-4-12-20-13(14(16)21-12)15-18-6-8-22(15)7-5-11-9-17-10-19-11/h6,8-10H,2-5,7H2,1H3,(H,17,19)(H,20,21)
• InChIKey: ASIZALJSUVPMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-chloro-4-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-chloro-5-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}-3H-imidazole
• 别名: 2'-butyl-5'-chloro-1-[2-(1H-imidazol-4-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 10.168336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.382997
• LogD (pH = 7.4): 2.2543375
• Log P: 2.3268833
• 摩尔折射率: 96.414 cm^3
• 极化性: 33.37685 Å^3
• 极化表面积: 75.18 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: 2.21
• LOG S: -3.41
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7