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

• ChemBase编号: 834823
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(n(cnc1c1ccccc1)[C@H](CO)CC)c1c(nc[nH]1)C
• Canonical SMILES: CC[C@H](n1cnc(c1c1[nH]cnc1C)c1ccccc1)CO
• InChI: InChI=1S/C17H20N4O/c1-3-14(9-22)21-11-20-16(13-7-5-4-6-8-13)17(21)15-12(2)18-10-19-15/h4-8,10-11,14,22H,3,9H2,1-2H3,(H,18,19)/t14-/m0/s1
• InChIKey: KJVCAXDWUZPDSO-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.029403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2510728
• LogD (pH = 7.4): 1.8431869
• Log P: 1.8606507
• 摩尔折射率: 86.3463 cm^3
• 极化性: 35.57097 Å^3
• 极化表面积: 66.73 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: 2
• Log P: 1.74
• LOG S: -2.85
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5