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

• ChemBase编号: 407109
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(c2n(ccn2)C2CCNC2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1C1CNCC1
• InChI: InChI=1S/C14H21N5/c1-2-3-4-13-17-10-12(18-13)14-16-7-8-19(14)11-5-6-15-9-11/h7-8,10-11,15H,2-6,9H2,1H3,(H,17,18)
• InChIKey: HIDBAWZPFULARE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8978828
• LogD (pH = 7.4): -1.3859303
• Log P: 1.5562663
• 摩尔折射率: 85.1545 cm^3
• 极化性: 29.606623 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.16
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5