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

• ChemBase编号: 820231
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(c2n(C(Cn3nccc3)C)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1C(Cn1cccn1)C
• InChI: InChI=1S/C16H22N6/c1-3-4-6-15-18-11-14(20-15)16-17-8-10-22(16)13(2)12-21-9-5-7-19-21/h5,7-11,13H,3-4,6,12H2,1-2H3,(H,18,20)
• InChIKey: DKABXSAOZBFUKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.682718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3850179
• LogD (pH = 7.4): 2.7228072
• Log P: 2.7294962
• 摩尔折射率: 107.2747 cm^3
• 极化性: 33.286144 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: 2.05
• LOG S: -3.13
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7