{5-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 416505
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)c1cc2nc([nH]c2cc1)CO
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C18H17N5O/c1-2-12-3-5-15(20-10-12)18-19-7-8-23(18)13-4-6-14-16(9-13)22-17(11-24)21-14/h3-10,24H,2,11H2,1H3,(H,21,22)
• InChIKey: SGDMYXZCZVEEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[2-(5-ethylpyridin-2-yl)imidazol-1-yl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: {5-[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]-1H-benzimidazol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.985549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4105856
• LogD (pH = 7.4): 2.4784718
• Log P: 2.4794233
• 摩尔折射率: 111.2747 cm^3
• 极化性: 37.205856 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 2.78
• LOG S: -3.9
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4