2-(2-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)ethan-1-ol

• ChemBase编号: 771704
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nnn(c1)Cc1sc(nc1C)C)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1nnn(c1)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H18N4O2S/c1-11-16(23-12(2)17-11)10-20-9-14(18-19-20)13-5-3-4-6-15(13)22-8-7-21/h3-6,9,21H,7-8,10H2,1-2H3
• InChIKey: VBLATACGYVYFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazol-4-yl}phenoxy)ethanol
• 别名: 2-(2-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.10213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9718441
• LogD (pH = 7.4): 1.9756242
• Log P: 1.9756726
• 摩尔折射率: 99.4754 cm^3
• 极化性: 34.84635 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6