5-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1,3-benzothiazole

• ChemBase编号: 696625
• 分子式: C16H15N5S
• 平均质量: 309.3888
• 单一同位素质量: 309.10481651
• SMILES: c1(c2n(c3cc4ncsc4cc3)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1c1ccc2c(c1)ncs2)C
• InChI: InChI=1S/C16H15N5S/c1-3-14-19-10(2)15(20-14)16-17-6-7-21(16)11-4-5-13-12(8-11)18-9-22-13/h4-9H,3H2,1-2H3,(H,19,20)
• InChIKey: APTQVADULNHWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1,3-benzothiazole
• IUPAC传统名: 5-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-1,3-benzothiazole
• 别名: 1-(1,3-benzothiazol-5-yl)-2'-ethyl-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.463242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9919153
• LogD (pH = 7.4): 2.637809
• Log P: 2.6579084
• 摩尔折射率: 106.6701 cm^3
• 极化性: 35.166748 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3