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

• ChemBase编号: 434436
• 分子式: C17H14ClN5O2S
• 平均质量: 387.84336
• 单一同位素质量: 387.05567339
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c(Cl)cncc2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1ccncc1Cl
• InChI: InChI=1S/C17H14ClN5O2S/c1-2-26-17-21-16(25)14(22-23-17)11-5-3-4-6-13(11)20-15(24)10-7-8-19-9-12(10)18/h3-9H,2H2,1H3,(H,20,24)(H,21,23,25)
• InChIKey: BKGCQKMRTTVRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6570024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8434463
• LogD (pH = 7.4): 2.6814234
• Log P: 2.8461227
• 摩尔折射率: 103.0565 cm^3
• 极化性: 38.21456 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.35
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5