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

• ChemBase编号: 711683
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(nc(n1)C)Cc1ccccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1nc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C17H25N5/c1-3-20-9-11-21(12-10-20)14-17-18-15(2)19-22(17)13-16-7-5-4-6-8-16/h4-8H,3,9-14H2,1-2H3
• InChIKey: NBJNFQRGYNCHSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.66
• LOG S: -1.79
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 102.0409 cm^3
• 极化性: 34.591103 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3763638
• LogD (pH = 7.4): 1.4084193
• Log P: 2.1864896