[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 362262
• 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(CCc1ccncc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)CCc1ccncc1
• InChI: InChI=1S/C16H24N4/c1-16(2,3)15-11-14(18-19-15)12-20(4)10-7-13-5-8-17-9-6-13/h5-6,8-9,11H,7,10,12H2,1-4H3,(H,18,19)
• InChIKey: PDLDTWNHOJBFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• Acid pKa: 13.915185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24531047
• LogD (pH = 7.4): 2.1033604
• Log P: 2.5608177
• 摩尔折射率: 83.52 cm^3
• 极化性: 31.942078 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -0.91
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6