4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 757339
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(ncnn1CC)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C16H23N5/c1-3-21-16(17-13-18-21)12-20-10-9-19(2)15(11-20)14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3
• InChIKey: DMNBXKDYZHIONS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6633392
• LogD (pH = 7.4): 1.0885454
• Log P: 1.7173172
• 摩尔折射率: 97.0867 cm^3
• 极化性: 32.826073 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.31
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4