5-{3-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-4-methyl-1,3-thiazole

• ChemBase编号: 862414
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(c2n(ccn2)CCCc2c(ncs2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCCc1scnc1C)C
• InChI: InChI=1S/C16H21N5S/c1-4-14-19-12(3)15(20-14)16-17-7-9-21(16)8-5-6-13-11(2)18-10-22-13/h7,9-10H,4-6,8H2,1-3H3,(H,19,20)
• InChIKey: JOIWUBQZBWJXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-4-methyl-1,3-thiazole
• IUPAC传统名: 5-{3-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}-4-methyl-1,3-thiazole
• 别名: 2'-ethyl-5'-methyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.543224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4815322
• LogD (pH = 7.4): 2.214279
• Log P: 2.2400293
• 摩尔折射率: 99.2091 cm^3
• 极化性: 34.07765 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: 2.15
• LOG S: -3.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6