5-{1-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyridine

• ChemBase编号: 571577
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(c2n(C(c3cnc(cc3)C)C)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1C(c1ccc(nc1)C)C
• InChI: InChI=1S/C18H23N5/c1-4-5-6-17-21-12-16(22-17)18-19-9-10-23(18)14(3)15-8-7-13(2)20-11-15/h7-12,14H,4-6H2,1-3H3,(H,21,22)
• InChIKey: YKLQHHCMGVODMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2-butyl-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-2-methylpyridine
• IUPAC传统名: 5-{1-[2-(2-butyl-1H-imidazol-4-yl)imidazol-1-yl]ethyl}-2-methylpyridine
• 别名: 2'-butyl-1-[1-(6-methylpyridin-3-yl)ethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.675618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3320172
• LogD (pH = 7.4): 3.1202657
• Log P: 3.1380863
• 摩尔折射率: 101.3295 cm^3
• 极化性: 35.593266 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.33
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6