3-(1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)benzonitrile

• ChemBase编号: 315389
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n1nn(cc1c1cc(C#N)ccc1)CCN1CCN(c2ncccn2)CC1
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H20N8/c20-14-16-3-1-4-17(13-16)18-15-27(24-23-18)12-9-25-7-10-26(11-8-25)19-21-5-2-6-22-19/h1-6,13,15H,7-12H2
• InChIKey: ADMQKDISARJZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)benzonitrile
• IUPAC传统名: 3-(1-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3-triazol-4-yl)benzonitrile
• 别名: 3-{1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.50523394
• LogD (pH = 7.4): 2.109373
• Log P: 2.421562
• 摩尔折射率: 114.9822 cm^3
• 极化性: 39.755444 Å^3
• 极化表面积: 86.76 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.22
• 极化表面积: 86.76 Å^2
• 可自由旋转的化学键: 5