2-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenol

• ChemBase编号: 612160
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(nc(n1)C)c1cc(c(cc1)C)O)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C16H16N4O/c1-10-4-5-13(9-15(10)21)16-18-12(3)19-20(16)14-6-7-17-11(2)8-14/h4-9,21H,1-3H3
• InChIKey: NRENWHCHJGVBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenol
• IUPAC传统名: 2-methyl-5-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]phenol
• 别名: 2-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.838701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5881399
• LogD (pH = 7.4): 2.3862734
• Log P: 2.9706159
• 摩尔折射率: 92.7765 cm^3
• 极化性: 31.79441 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.35
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 2