2-(1H-imidazol-4-yl)-1-(thiophen-3-ylmethyl)-1H-imidazole

• ChemBase编号: 680052
• 分子式: C11H10N4S
• 平均质量: 230.2889
• 单一同位素质量: 230.06261734
• SMILES: c1(n(Cc2cscc2)ccn1)c1nc[nH]c1
• Canonical SMILES: c1scc(c1)Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C11H10N4S/c1-4-16-7-9(1)6-15-3-2-13-11(15)10-5-12-8-14-10/h1-5,7-8H,6H2,(H,12,14)
• InChIKey: DDASSPHTNRWBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-4-yl)-1-(thiophen-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(1H-imidazol-4-yl)-1-(thiophen-3-ylmethyl)imidazole
• 别名: 1-(3-thienylmethyl)-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.301073
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6681287
• LogD (pH = 7.4): 1.8720708
• Log P: 1.8755175
• 摩尔折射率: 73.3123 cm^3
• 极化性: 24.233395 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.18
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3