2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 515784
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2n(ccn2)C)n(CC(c2cnccc2)O)ccn1
• Canonical SMILES: OC(c1cccnc1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C14H15N5O/c1-18-7-5-16-13(18)14-17-6-8-19(14)10-12(20)11-3-2-4-15-9-11/h2-9,12,20H,10H2,1H3
• InChIKey: XLGBCWKMBPADPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-1-(pyridin-3-yl)ethanol
• 别名: 2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.760756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28329706
• LogD (pH = 7.4): 0.4598423
• Log P: 0.4624388
• 摩尔折射率: 95.2462 cm^3
• 极化性: 28.232985 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.21
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4