ethyl[(6-methoxypyridin-3-yl)methyl][2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 660364
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1(nccc1)CCN(Cc1cnc(cc1)OC)CC
• Canonical SMILES: CCN(Cc1ccc(nc1)OC)CCn1cccn1
• InChI: InChI=1S/C14H20N4O/c1-3-17(9-10-18-8-4-7-16-18)12-13-5-6-14(19-2)15-11-13/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: ZDPFVOMLZSBROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(6-methoxypyridin-3-yl)methyl][2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl[(6-methoxypyridin-3-yl)methyl][2-(pyrazol-1-yl)ethyl]amine
• 别名: N-ethyl-N-[(6-methoxypyridin-3-yl)methyl]-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8503473
• LogD (pH = 7.4): 0.92226934
• Log P: 1.7201453
• 摩尔折射率: 86.9615 cm^3
• 极化性: 29.002426 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: 1.97
• LOG S: -1.77
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7