5-{2-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

• ChemBase编号: 482673
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(nn(c1CCc1c(nc(nc1C)O)C)CCO)COc1ccccc1
• Canonical SMILES: OCCn1nc(nc1CCc1c(C)nc(nc1C)O)COc1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-13-16(14(2)21-19(26)20-13)8-9-18-22-17(23-24(18)10-11-25)12-27-15-6-4-3-5-7-15/h3-7,25H,8-12H2,1-2H3,(H,20,21,26)
• InChIKey: BCICVZUTIOGJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• IUPAC传统名: 5-{2-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• 别名: 5-{2-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 14.211262
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.191059
• LogD (pH = 7.4): 2.1911457
• Log P: 2.1911469
• 摩尔折射率: 112.5521 cm^3
• 极化性: 38.09276 Å^3
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.01
• 极化表面积: 106.18 Å^2
• 可自由旋转的化学键: 8