5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 820543
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c2nc([nH]c2)CCCC)n(cnc1c1ccccc1)C1CCNC1
• Canonical SMILES: CCCCc1[nH]cc(n1)c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C20H25N5/c1-2-3-9-18-22-13-17(24-18)20-19(15-7-5-4-6-8-15)23-14-25(20)16-10-11-21-12-16/h4-8,13-14,16,21H,2-3,9-12H2,1H3,(H,22,24)
• InChIKey: RTLDOKRXXUOUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 5-(2-butyl-1H-imidazol-4-yl)-4-phenyl-1-(pyrrolidin-3-yl)imidazole
• 别名: 2-butyl-5'-phenyl-3'-pyrrolidin-3-yl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.495188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5348602
• LogD (pH = 7.4): 0.20007448
• Log P: 3.2426708
• 摩尔折射率: 99.8308 cm^3
• 极化性: 41.333584 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 3.1
• LOG S: -3.28
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6