1-(adamantan-1-yl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 370933
• 分子式: C21H34N4
• 平均质量: 342.52146
• 单一同位素质量: 342.27834711
• SMILES: c1(c(n(nc1)CC)C)CN1CCN(C23CC4CC(C3)CC(C2)C4)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H34N4/c1-3-25-16(2)20(14-22-25)15-23-4-6-24(7-5-23)21-11-17-8-18(12-21)10-19(9-17)13-21/h14,17-19H,3-13,15H2,1-2H3
• InChIKey: CNLQWSTZWJHGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(1-adamantyl)-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6103872
• LogD (pH = 7.4): 0.39702493
• Log P: 2.8373978
• 摩尔折射率: 115.0693 cm^3
• 极化性: 40.271397 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.04
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4