2-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 525543
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(c2n(ccn2)CCn2cncc2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)c1nccn1CCn1cncc1)(C)C
• InChI: InChI=1S/C15H20N6/c1-15(2,3)13-10-12(18-19-13)14-17-5-7-21(14)9-8-20-6-4-16-11-20/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)
• InChIKey: CROQOQPCKCVCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(5-tert-butyl-1H-pyrazol-3-yl)-1-[2-(imidazol-1-yl)ethyl]imidazole
• 别名: 5-tert-butyl-3-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.527779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5263679
• LogD (pH = 7.4): 2.096588
• Log P: 2.1652408
• 摩尔折射率: 92.8104 cm^3
• 极化性: 31.44197 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 0.97
• LOG S: -2.1
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5