ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl][(6-methoxypyridin-3-yl)methyl]amine

• ChemBase编号: 487848
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(cn(nc1)CC)CN(Cc1cnc(cc1)OC)CC
• Canonical SMILES: CCN(Cc1cnn(c1)CC)Cc1ccc(nc1)OC
• InChI: InChI=1S/C15H22N4O/c1-4-18(11-14-9-17-19(5-2)12-14)10-13-6-7-15(20-3)16-8-13/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: XFEOYLKLRBAAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl][(6-methoxypyridin-3-yl)methyl]amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl][(6-methoxypyridin-3-yl)methyl]amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[(6-methoxypyridin-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03772322
• LogD (pH = 7.4): 1.6182466
• Log P: 1.9997056
• 摩尔折射率: 92.2337 cm^3
• 极化性: 30.840471 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.11
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7