4-(2,5-dimethoxyphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 818957
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1(c(nnc1)Cc1nc(cs1)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1Cc1scc(n1)C)OC
• InChI: InChI=1S/C15H16N4O2S/c1-10-8-22-15(17-10)7-14-18-16-9-19(14)12-6-11(20-2)4-5-13(12)21-3/h4-6,8-9H,7H2,1-3H3
• InChIKey: DYFJYMJFOCWRFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5849321
• LogD (pH = 7.4): 1.5857185
• Log P: 1.5857285
• 摩尔折射率: 95.5887 cm^3
• 极化性: 32.481915 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.03
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5