5-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

• ChemBase编号: 537989
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: n1(c(nc(n1)CCc1ccccc1)c1cc2nn[nH]c2cc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1c1ccc2c(c1)nn[nH]2)CCc1ccccc1
• InChI: InChI=1S/C21H17N7/c1-2-6-15(7-3-1)9-12-19-23-21(28(26-19)20-8-4-5-13-22-20)16-10-11-17-18(14-16)25-27-24-17/h1-8,10-11,13-14H,9,12H2,(H,24,25,27)
• InChIKey: LIPUHUQGOHNDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-1,2,3-benzotriazole
• 别名: 5-[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.236604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.792387
• LogD (pH = 7.4): 4.7359424
• Log P: 4.793231
• 摩尔折射率: 118.7994 cm^3
• 极化性: 41.816177 Å^3
• 极化表面积: 85.17 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: 4.28
• LOG S: -5.53
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5