(2-ethoxy-5-{1-[2-(pyrazin-2-yl)ethyl]-1H-imidazol-2-yl}phenyl)methanol

• ChemBase编号: 480738
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(ccn1)CCc1nccnc1)c1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)c1nccn1CCc1cnccn1
• InChI: InChI=1S/C18H20N4O2/c1-2-24-17-4-3-14(11-15(17)13-23)18-21-8-10-22(18)9-5-16-12-19-6-7-20-16/h3-4,6-8,10-12,23H,2,5,9,13H2,1H3
• InChIKey: SCAWDCILMNUBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{1-[2-(pyrazin-2-yl)ethyl]-1H-imidazol-2-yl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{1-[2-(pyrazin-2-yl)ethyl]imidazol-2-yl}phenyl)methanol
• 别名: {2-ethoxy-5-[1-(2-pyrazin-2-ylethyl)-1H-imidazol-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.572432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52017003
• LogD (pH = 7.4): 1.1187049
• Log P: 1.1426219
• 摩尔折射率: 101.5148 cm^3
• 极化性: 35.543377 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.17
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 7