4-(1H-imidazol-2-yl)-1-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 630291
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c1(nnn(c1)Cc1n(cnn1)CCc1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)CCn1cnnc1Cn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C16H16N8/c1-2-4-13(5-3-1)6-9-23-12-19-21-15(23)11-24-10-14(20-22-24)16-17-7-8-18-16/h1-5,7-8,10,12H,6,9,11H2,(H,17,18)
• InChIKey: XUNHPCNOBXPPGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.17705
• LogD (pH = 7.4): 1.2664979
• Log P: 1.2679088
• 摩尔折射率: 112.3777 cm^3
• 极化性: 33.772186 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.2
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6