2-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}pyridine

• ChemBase编号: 511823
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c2n(ccn2)CCc2ncccc2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CCc1ccccn1
• InChI: InChI=1S/C17H21N5/c1-2-3-7-16-20-13-15(21-16)17-19-10-12-22(17)11-8-14-6-4-5-9-18-14/h4-6,9-10,12-13H,2-3,7-8,11H2,1H3,(H,20,21)
• InChIKey: MJHCWEXYAIJKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}pyridine
• IUPAC传统名: 2-{2-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl}pyridine
• 别名: 2'-butyl-1-(2-pyridin-2-ylethyl)-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.691935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3210592
• LogD (pH = 7.4): 2.8976882
• Log P: 2.9086256
• 摩尔折射率: 96.4964 cm^3
• 极化性: 33.749798 Å^3
• 极化表面积: 59.39 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: 2.15
• LOG S: -1.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7