4-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]-2-methoxyphenol

• ChemBase编号: 751439
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nncn1c1cc(nn1C)C
• InChI: InChI=1S/C14H15N5O2/c1-9-6-13(18(2)17-9)19-8-15-16-14(19)10-4-5-11(20)12(7-10)21-3/h4-8,20H,1-3H3
• InChIKey: ZPQZDRRUFPYZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]-2-methoxyphenol
• IUPAC传统名: 4-[4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-2-methoxyphenol
• 别名: 4-[4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.404203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97932583
• LogD (pH = 7.4): 0.98365456
• Log P: 0.98801357
• 摩尔折射率: 110.5165 cm^3
• 极化性: 29.58804 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.79
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 3