2-[3-(pyridin-4-yl)-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 594869
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c(n(nc1c1ccncc1)CCO)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: OCCn1nc(nc1CN1CCN(CC1)c1ncccn1)c1ccncc1
• InChI: InChI=1S/C18H22N8O/c27-13-12-26-16(22-17(23-26)15-2-6-19-7-3-15)14-24-8-10-25(11-9-24)18-20-4-1-5-21-18/h1-7,27H,8-14H2
• InChIKey: QGHJWFZALWHEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(pyridin-4-yl)-5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-pyridin-4-yl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384892
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.30758035
• LogD (pH = 7.4): 0.67089736
• Log P: 0.67818767
• 摩尔折射率: 124.7106 cm^3
• 极化性: 38.81342 Å^3
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.86
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 6