2-[(1S)-1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl]-3-methylpyridine

• ChemBase编号: 431758
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c2c(nc([nH]2)CC)C)n(cnc1c1ccccc1)[C@H](c1ncccc1C)C
• Canonical SMILES: CCc1nc(c([nH]1)c1c(ncn1[C@H](c1ncccc1C)C)c1ccccc1)C
• InChI: InChI=1S/C23H25N5/c1-5-19-26-16(3)21(27-19)23-22(18-11-7-6-8-12-18)25-14-28(23)17(4)20-15(2)10-9-13-24-20/h6-14,17H,5H2,1-4H3,(H,26,27)/t17-/m0/s1
• InChIKey: CEPLTCOLBRVZBV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S)-1-[5-(2-ethyl-4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl]-3-methylpyridine
• IUPAC传统名: 2-[(1S)-1-[5-(2-ethyl-5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl]-3-methylpyridine
• 别名: 2-ethyl-5-methyl-3'-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5'-phenyl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.363682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9826007
• LogD (pH = 7.4): 4.062638
• Log P: 4.1057143
• 摩尔折射率: 111.6474 cm^3
• 极化性: 45.386406 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5