(1S,2R)-1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 610570
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(n(cnc1c1ccccc1)[C@@H]1[C@@H](Cc2c1cccc2)O)c1c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)c1c(ncn1[C@@H]1[C@H](O)Cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-3-20-26-15(2)21(27-20)24-22(16-9-5-4-6-10-16)25-14-28(24)23-18-12-8-7-11-17(18)13-19(23)29/h4-12,14,19,23,29H,3,13H2,1-2H3,(H,26,27)/t19-,23+/m1/s1
• InChIKey: OOESXXOAWQGKLS-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1S,2R)-1-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• 别名: (1S,2R)-1-(2'-ethyl-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)indan-2-ol

理论计算性质

JChem

• Acid pKa: 13.312517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6920729
• LogD (pH = 7.4): 3.5891707
• Log P: 3.6290495
• 摩尔折射率: 113.7337 cm^3
• 极化性: 46.144234 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 3.35
• LOG S: -4.87
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4