3-(2-phenylethyl)-5-[2-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 441215
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(n2ncnc2)cccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1ccccc1n1ncnc1
• InChI: InChI=1S/C18H16N6/c1-2-6-14(7-3-1)10-11-17-21-18(23-22-17)15-8-4-5-9-16(15)24-13-19-12-20-24/h1-9,12-13H,10-11H2,(H,21,22,23)
• InChIKey: FBDGSLJTEATAPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.326079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.664901
• LogD (pH = 7.4): 3.6184735
• Log P: 3.6656876
• 摩尔折射率: 105.5042 cm^3
• 极化性: 35.85586 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.08
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5