2-ethyl-4-methyl-5-{1-[1-(thiophen-3-yl)propan-2-yl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 320904
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: c1(c2n(C(Cc3cscc3)C)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1C(Cc1cscc1)C)C
• InChI: InChI=1S/C16H20N4S/c1-4-14-18-12(3)15(19-14)16-17-6-7-20(16)11(2)9-13-5-8-21-10-13/h5-8,10-11H,4,9H2,1-3H3,(H,18,19)
• InChIKey: GXMAFZJXXLMBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.537434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3213153
• LogD (pH = 7.4): 3.0447195
• Log P: 3.0698752
• 摩尔折射率: 96.3947 cm^3
• 极化性: 33.19029 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.0
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5