2-(4-methyl-1H-imidazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-imidazole

• ChemBase编号: 721842
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(c2n(Cc3c4c(sc3)CCCC4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1csc2c1CCCC2
• InChI: InChI=1S/C16H18N4S/c1-11-15(19-10-18-11)16-17-6-7-20(16)8-12-9-21-14-5-3-2-4-13(12)14/h6-7,9-10H,2-5,8H2,1H3,(H,18,19)
• InChIKey: RJIDYXFAZGVDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazole
• 别名: 5'-methyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.184253
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5675159
• LogD (pH = 7.4): 3.1121342
• Log P: 3.1257322
• 摩尔折射率: 95.5736 cm^3
• 极化性: 32.455017 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: 3.66
• LOG S: -4.5
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3