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

• ChemBase编号: 518416
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: n1(c(nnc1)c1cc(c(cc1)O)OC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1cnnc1c1ccc(c(c1)OC)O)OC
• InChI: InChI=1S/C17H17N3O4/c1-22-12-5-7-15(23-2)13(9-12)20-10-18-19-17(20)11-4-6-14(21)16(8-11)24-3/h4-10,21H,1-3H3
• InChIKey: UBFMZPZQBIJDMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.415296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0239391
• LogD (pH = 7.4): 2.0200052
• Log P: 2.02415
• 摩尔折射率: 110.6947 cm^3
• 极化性: 34.964935 Å^3
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.35
• 极化表面积: 78.63 Å^2
• 可自由旋转的化学键: 5