({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase编号: 478191
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(n[nH]c1CCNCc1c(OCC(=C)C)cccc1)c1cnccc1
• Canonical SMILES: CC(=C)COc1ccccc1CNCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15(2)14-26-18-8-4-3-6-16(18)12-22-11-9-19-23-20(25-24-19)17-7-5-10-21-13-17/h3-8,10,13,22H,1,9,11-12,14H2,2H3,(H,23,24,25)
• InChIKey: YSVOZHIAVCWJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC传统名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 9.595281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.060371768
• LogD (pH = 7.4): 1.6538726
• Log P: 2.7815726
• 摩尔折射率: 113.9686 cm^3
• 极化性: 40.012493 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -3.11
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 9