6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol

• ChemBase编号: 463048
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nnn(c1)Cc1cc(ncn1)O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1c1nnn(c1)Cc1ncnc(c1)O
• InChI: InChI=1S/C17H17N5O2/c1-12(2)10-24-16-6-4-3-5-14(16)15-9-22(21-20-15)8-13-7-17(23)19-11-18-13/h3-7,9,11H,1,8,10H2,2H3,(H,18,19,23)
• InChIKey: CDEKOUPSMKYBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol
• IUPAC传统名: 6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol
• 别名: 6-[(4-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H-1,2,3-triazol-1-yl)methyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.279446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.043569
• LogD (pH = 7.4): 3.0435667
• Log P: 3.0435724
• 摩尔折射率: 101.0396 cm^3
• 极化性: 35.186134 Å^3
• 极化表面积: 85.95 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.27
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 6