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

• ChemBase编号: 718994
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)nnn(c1C)Cc1ccccc1
• Canonical SMILES: Cc1n(nnc1c1[nH]nc(n1)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-19(23-25-26(15)14-17-10-6-3-7-11-17)20-21-18(22-24-20)13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,22,24)
• InChIKey: OREXSGFLVRJUMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.054784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5349355
• LogD (pH = 7.4): 4.4519463
• Log P: 4.5361156
• 摩尔折射率: 124.6191 cm^3
• 极化性: 38.71737 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.74
• 极化表面积: 72.28 Å^2