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

• ChemBase编号: 678353
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1([nH]nc(c1)CN(C(c1ncccc1)C)C)C(C)(C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H24N4/c1-12(14-8-6-7-9-17-14)20(5)11-13-10-15(19-18-13)16(2,3)4/h6-10,12H,11H2,1-5H3,(H,18,19)
• InChIKey: NLDXFELXHDUCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• Acid pKa: 13.914943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.320989
• LogD (pH = 7.4): 2.9062927
• Log P: 2.9223926
• 摩尔折射率: 82.7367 cm^3
• 极化性: 32.019604 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -1.01
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5