[2-(azepan-1-yl)ethyl][(5-tert-butyl-1H-pyrazol-3-yl)methyl]ethylamine

• ChemBase编号: 673256
• 分子式: C18H34N4
• 平均质量: 306.48936
• 单一同位素质量: 306.27834711
• SMILES: c1([nH]nc(c1)CN(CCN1CCCCCC1)CC)C(C)(C)C
• Canonical SMILES: CCN(Cc1n[nH]c(c1)C(C)(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C18H34N4/c1-5-21(12-13-22-10-8-6-7-9-11-22)15-16-14-17(20-19-16)18(2,3)4/h14H,5-13,15H2,1-4H3,(H,19,20)
• InChIKey: VSAVOGASKBCYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl][(5-tert-butyl-1H-pyrazol-3-yl)methyl]ethylamine
• IUPAC传统名: [2-(azepan-1-yl)ethyl][(5-tert-butyl-1H-pyrazol-3-yl)methyl]ethylamine
• 别名: (2-azepan-1-ylethyl)[(5-tert-butyl-1H-pyrazol-3-yl)methyl]ethylamine

理论计算性质

JChem

• Acid pKa: 13.915078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.003485886
• LogD (pH = 7.4): 1.2225797
• Log P: 3.435743
• 摩尔折射率: 95.82 cm^3
• 极化性: 37.02457 Å^3
• 极化表面积: 35.16 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: 4.41
• LOG S: -4.19
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7