(2S)-2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-2-phenylethan-1-ol

• ChemBase编号: 791369
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](c1ccccc1)CO)c1nc(c[nH]1)C
• Canonical SMILES: OC[C@@H](n1cnc(c1c1[nH]cc(n1)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-15-12-22-21(24-15)20-19(17-10-6-3-7-11-17)23-14-25(20)18(13-26)16-8-4-2-5-9-16/h2-12,14,18,26H,13H2,1H3,(H,22,24)/t18-/m1/s1
• InChIKey: GGOLKQASSJFEOK-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.401267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.834915
• LogD (pH = 7.4): 3.157233
• Log P: 3.1633372
• 摩尔折射率: 111.7742 cm^3
• 极化性: 40.815044 Å^3
• 极化表面积: 66.73 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: 2.7
• LOG S: -4.02
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5