N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 587678
• 分子式: C14H12N6O2S2
• 平均质量: 360.41408
• 单一同位素质量: 360.04631565
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2nnsc2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1csnn1
• InChI: InChI=1S/C14H12N6O2S2/c1-2-23-14-16-13(22)11(18-19-14)8-5-3-4-6-9(8)15-12(21)10-7-24-20-17-10/h3-7H,2H2,1H3,(H,15,21)(H,16,19,22)
• InChIKey: FAAIJRJDWYKAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.9011283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4328125
• LogD (pH = 7.4): 2.3302853
• Log P: 2.4343386
• 摩尔折射率: 94.3346 cm^3
• 极化性: 34.22119 Å^3

Provided by Chembridge

• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.51