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

• ChemBase编号: 506779
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1nc(cn1Cc1nnc(s1)CC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nnn(c1)Cc1nnc(s1)CC
• InChI: InChI=1S/C15H17N5O2S/c1-4-14-17-18-15(23-14)9-20-8-11(16-19-20)10-5-6-12(21-2)13(7-10)22-3/h5-8H,4,9H2,1-3H3
• InChIKey: FBPGWIQLUYFGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.134243
• LogD (pH = 7.4): 2.1342494
• Log P: 2.1342494
• 摩尔折射率: 99.3474 cm^3
• 极化性: 34.136505 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.76
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 6