5-{3-[2-(2,6-dimethoxyphenyl)-1H-imidazol-1-yl]-4-methylphenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 755922
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n(c2cc(c3nnn[nH]3)ccc2C)ccn1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nccn1c1cc(ccc1C)c1nnn[nH]1)OC
• InChI: InChI=1S/C19H18N6O2/c1-12-7-8-13(18-21-23-24-22-18)11-14(12)25-10-9-20-19(25)17-15(26-2)5-4-6-16(17)27-3/h4-11H,1-3H3,(H,21,22,23,24)
• InChIKey: YYTYPKWMWJCGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,6-dimethoxyphenyl)-1H-imidazol-1-yl]-4-methylphenyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(2,6-dimethoxyphenyl)imidazol-1-yl]-4-methylphenyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(2,6-dimethoxyphenyl)-1H-imidazol-1-yl]-4-methylphenyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.2597475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9837145
• LogD (pH = 7.4): 1.638953
• Log P: 2.1289268
• 摩尔折射率: 134.4378 cm^3
• 极化性: 39.819946 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.96
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5