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

• ChemBase编号: 795149
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: C12(N3CCN(Cc4ncnn4CC)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H31N5/c1-2-24-18(20-14-21-24)13-22-3-5-23(6-4-22)19-10-15-7-16(11-19)9-17(8-15)12-19/h14-17H,2-13H2,1H3
• InChIKey: ZXMSXRRVWJTOEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4017702
• LogD (pH = 7.4): -0.27435592
• Log P: 2.0244834
• 摩尔折射率: 108.4207 cm^3
• 极化性: 37.616756 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: 2.46
• LOG S: -2.7
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4