[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 414145
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(ncc1)C)C(NCc1cc(OCC(=C)C)ccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H25N3O2/c1-14(2)12-23-16-7-5-6-15(10-16)11-19-17(13-22-4)18-8-9-20-21(18)3/h5-10,17,19H,1,11-13H2,2-4H3
• InChIKey: PRXRJWXXHKFQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 2-methoxy-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1-methyl-1H-pyrazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48889095
• LogD (pH = 7.4): 2.1006756
• Log P: 2.4336603
• 摩尔折射率: 103.3211 cm^3
• 极化性: 35.872818 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.02
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9