2-({[3-(2-methoxyethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 476234
• 分子式: C11H14F3N5OS2
• 平均质量: 353.3869696
• 单一同位素质量: 353.05918675
• SMILES: n1(c(nc(n1)CCOC)CSc1sc(nn1)C)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)CSc1nnc(s1)C)CC(F)(F)F
• InChI: InChI=1S/C11H14F3N5OS2/c1-7-16-17-10(22-7)21-5-9-15-8(3-4-20-2)18-19(9)6-11(12,13)14/h3-6H2,1-2H3
• InChIKey: NZQVCUYAUWIXHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7239898
• LogD (pH = 7.4): 1.7240202
• Log P: 1.7240207
• 摩尔折射率: 91.4541 cm^3
• 极化性: 28.820415 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 8