{1-ethyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase编号: 628930
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nc(n(n1)CC)CCCn1ncnc1)C(c1ccccc1)O
• Canonical SMILES: CCn1nc(nc1CCCn1cncn1)C(c1ccccc1)O
• InChI: InChI=1S/C16H20N6O/c1-2-22-14(9-6-10-21-12-17-11-18-21)19-16(20-22)15(23)13-7-4-3-5-8-13/h3-5,7-8,11-12,15,23H,2,6,9-10H2,1H3
• InChIKey: VZDYMHJIGQJCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC传统名: {1-ethyl-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl}(phenyl)methanol
• 别名: {1-ethyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.399073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5768867
• LogD (pH = 7.4): 1.5771854
• Log P: 1.5771936
• 摩尔折射率: 111.0401 cm^3
• 极化性: 32.803436 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.14
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7