2-[5-(2-ethylpyridin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 472070
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(n(nc1c1ccncc1)CCO)c1cc(ncc1)CC
• Canonical SMILES: OCCn1nc(nc1c1ccnc(c1)CC)c1ccncc1
• InChI: InChI=1S/C16H17N5O/c1-2-14-11-13(5-8-18-14)16-19-15(20-21(16)9-10-22)12-3-6-17-7-4-12/h3-8,11,22H,2,9-10H2,1H3
• InChIKey: OLNLCOPEKNKXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethylpyridin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2-ethylpyridin-4-yl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(2-ethylpyridin-4-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7384814
• LogD (pH = 7.4): 1.7696451
• Log P: 1.7700571
• 摩尔折射率: 115.8451 cm^3
• 极化性: 32.832947 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.94
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5