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

• ChemBase编号: 624804
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H16N6/c1-2-5-14(6-3-1)9-10-17-21-18(23-22-17)15-7-4-8-16(11-15)24-12-19-20-13-24/h1-8,11-13H,9-10H2,(H,21,22,23)
• InChIKey: DTBFWJFHFZAQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.67908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0165977
• LogD (pH = 7.4): 2.9954777
• Log P: 3.0170987
• 摩尔折射率: 116.133 cm^3
• 极化性: 35.861748 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: 2.55
• LOG S: -3.68
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5