2-{1-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-5-methyl-1H-1,3-benzodiazole

• ChemBase编号: 316044
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2n(C(c3nc4c([nH]3)ccc(c4)C)CC)ccn2)c(nc([nH]1)CC)C
• Canonical SMILES: CCC(n1ccnc1c1[nH]c(nc1C)CC)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H24N6/c1-5-16(19-23-14-8-7-12(3)11-15(14)24-19)26-10-9-21-20(26)18-13(4)22-17(6-2)25-18/h7-11,16H,5-6H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: KVNZRKNLCSDYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-5-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}-5-methyl-1H-1,3-benzodiazole
• 别名: 2'-ethyl-5'-methyl-1-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.015274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2893782
• LogD (pH = 7.4): 3.5095534
• Log P: 3.5483298
• 摩尔折射率: 112.4117 cm^3
• 极化性: 40.733383 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.79
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5