1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 739598
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H25N7/c1-3-4-22-12-16(15(2)19-22)11-21-7-5-20(6-8-21)9-10-23-14-17-13-18-23/h3,12-14H,1,4-11H2,2H3
• InChIKey: NYPSVVDVLJJCBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6166369
• LogD (pH = 7.4): 0.097882785
• Log P: 0.5953035
• 摩尔折射率: 115.4749 cm^3
• 极化性: 34.831497 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.43
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7