5-{[4-(2,4-dimethoxy-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 789244
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(nnn(c1)Cc1c(nns1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nnn(c1)Cc1snnc1C
• InChI: InChI=1S/C15H17N5O2S/c1-9-13(21-3)6-5-11(15(9)22-4)12-7-20(18-17-12)8-14-10(2)16-19-23-14/h5-7H,8H2,1-4H3
• InChIKey: QLQOHAPULREHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2,4-dimethoxy-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-{[4-(2,4-dimethoxy-3-methylphenyl)-1,2,3-triazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole
• 别名: 5-{[4-(2,4-dimethoxy-3-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8284013
• LogD (pH = 7.4): 2.828405
• Log P: 2.828405
• 摩尔折射率: 99.3364 cm^3
• 极化性: 34.07544 Å^3
• 极化表面积: 74.95 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: 0
• Log P: 2.0
• LOG S: -3.33
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 5