4-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 442584
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c2n(C3c4nc(sc4CCC3)C)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1C1CCCc2c1nc(s2)C)C
• InChI: InChI=1S/C17H21N5S/c1-4-14-19-10(2)15(21-14)17-18-8-9-22(17)12-6-5-7-13-16(12)20-11(3)23-13/h8-9,12H,4-7H2,1-3H3,(H,19,21)
• InChIKey: GILZVQCVRBCQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 4-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2'-ethyl-5'-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.527612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9838716
• LogD (pH = 7.4): 2.69671
• Log P: 2.720948
• 摩尔折射率: 101.437 cm^3
• 极化性: 35.188618 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3