1-[2-(1H-imidazol-4-yl)ethyl]-4-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase编号: 817934
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1nc(cn1CCc1nc[nH]c1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C15H17N5/c1-2-4-13(5-3-1)6-7-15-11-20(19-18-15)9-8-14-10-16-12-17-14/h1-5,10-12H,6-9H2,(H,16,17)
• InChIKey: DYPNRNJUWUZZDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5114553
• LogD (pH = 7.4): 2.2852232
• Log P: 2.3549964
• 摩尔折射率: 88.9774 cm^3
• 极化性: 29.31591 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6