2-(2-butyl-1H-imidazol-4-yl)-1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 360691
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(c2n(ccn2)CCn2nccc2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C15H20N6/c1-2-3-5-14-17-12-13(19-14)15-16-7-9-20(15)10-11-21-8-4-6-18-21/h4,6-9,12H,2-3,5,10-11H2,1H3,(H,17,19)
• InChIKey: SRXINMCYPXSUBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.689644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.964898
• LogD (pH = 7.4): 2.3061326
• Log P: 2.3129213
• 摩尔折射率: 102.8559 cm^3
• 极化性: 31.44426 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 1.7
• LOG S: -2.73
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7