[2-(azepan-1-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 583635
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: c1(c(nn(c1)CC=C)C)CNCCN1CCCCCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCN1CCCCCC1
• InChI: InChI=1S/C16H28N4/c1-3-9-20-14-16(15(2)18-20)13-17-8-12-19-10-6-4-5-7-11-19/h3,14,17H,1,4-13H2,2H3
• InChIKey: MIQMXWBJHGWAEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-azepan-1-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2941209
• LogD (pH = 7.4): 0.26376116
• Log P: 2.135654
• 摩尔折射率: 96.7257 cm^3
• 极化性: 33.095196 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.56
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7