1-ethyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazine

• ChemBase编号: 726903
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c([nH]nc1CCc1ccccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H25N5/c1-2-21-10-12-22(13-11-21)14-17-18-16(19-20-17)9-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,19,20)
• InChIKey: FSLFYQZHJBKWEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08399861
• LogD (pH = 7.4): 1.8260137
• Log P: 2.143808
• 摩尔折射率: 91.5352 cm^3
• 极化性: 34.59644 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.74
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6