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

• ChemBase编号: 385752
• 分子式: C19H16F2N4O2S
• 平均质量: 402.4177464
• 单一同位素质量: 402.09620321
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)Cc2c(c(F)ccc2)F)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H16F2N4O2S/c1-2-28-19-23-18(27)17(24-25-19)12-7-3-4-9-14(12)22-15(26)10-11-6-5-8-13(20)16(11)21/h3-9H,2,10H2,1H3,(H,22,26)(H,23,25,27)
• InChIKey: QEQIRTDXTYOFCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6570554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.72265
• LogD (pH = 7.4): 3.5606422
• Log P: 3.7253199
• 摩尔折射率: 104.8928 cm^3
• 极化性: 38.43881 Å^3
• 极化表面积: 82.92 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.24
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6