(2-ethoxy-5-{1-[2-(pyridin-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)methanol

• ChemBase编号: 783000
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(n(ccn1)CCc1ccncc1)c1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)c1nccn1CCc1ccncc1
• InChI: InChI=1S/C19H21N3O2/c1-2-24-18-4-3-16(13-17(18)14-23)19-21-10-12-22(19)11-7-15-5-8-20-9-6-15/h3-6,8-10,12-13,23H,2,7,11,14H2,1H3
• InChIKey: JIQHLOSXWCSQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{1-[2-(pyridin-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{1-[2-(pyridin-4-yl)ethyl]imidazol-2-yl}phenyl)methanol
• 别名: {2-ethoxy-5-[1-(2-pyridin-4-ylethyl)-1H-imidazol-2-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.572435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4395097
• LogD (pH = 7.4): 2.3013864
• Log P: 2.330471
• 摩尔折射率: 104.2495 cm^3
• 极化性: 36.441067 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.72
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7