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

• ChemBase编号: 759378
• 分子式: C14H16N4S
• 平均质量: 272.36864
• 单一同位素质量: 272.10956753
• SMILES: c1(c2n(ccn2)C)n(C(Cc2cscc2)C)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1C(Cc1cscc1)C
• InChI: InChI=1S/C14H16N4S/c1-11(9-12-3-8-19-10-12)18-7-5-16-14(18)13-15-4-6-17(13)2/h3-8,10-11H,9H2,1-2H3
• InChIKey: LBRSBYCXSNDUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.673892
• LogD (pH = 7.4): 2.7943072
• Log P: 2.7961242
• 摩尔折射率: 97.7202 cm^3
• 极化性: 28.920158 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.67
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4