1-(1-benzothiophen-5-ylmethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 421606
• 分子式: C16H14N4S
• 平均质量: 294.37416
• 单一同位素质量: 294.09391747
• SMILES: c1(c2n(Cc3cc4c(scc4)cc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C16H14N4S/c1-11-15(19-10-18-11)16-17-5-6-20(16)9-12-2-3-14-13(8-12)4-7-21-14/h2-8,10H,9H2,1H3,(H,18,19)
• InChIKey: GWUHTHBTZIRPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-5-ylmethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-(1-benzothiophen-5-ylmethyl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-(1-benzothien-5-ylmethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.184301
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0783021
• LogD (pH = 7.4): 2.6230192
• Log P: 2.6366212
• 摩尔折射率: 94.3876 cm^3
• 极化性: 33.51852 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: 4.46
• LOG S: -5.16
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3