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

• ChemBase编号: 461044
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)COc2cnccc2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)COc1cccnc1
• InChI: InChI=1S/C18H17N5O3S/c1-2-27-18-21-17(25)16(22-23-18)13-7-3-4-8-14(13)20-15(24)11-26-12-6-5-9-19-10-12/h3-10H,2,11H2,1H3,(H,20,24)(H,21,23,25)
• InChIKey: JKYDOZVUHQCJDZ-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}-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2-(pyridin-3-yloxy)acetamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 7.907326
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8376453
• LogD (pH = 7.4): 1.801383
• Log P: 1.9048073
• 摩尔折射率: 103.5433 cm^3
• 极化性: 38.836052 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.36
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 7