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

• ChemBase编号: 491553
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)C2CNCC2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)C1CNCC1
• InChI: InChI=1S/C16H19N5O2S/c1-2-24-16-19-15(23)13(20-21-16)11-5-3-4-6-12(11)18-14(22)10-7-8-17-9-10/h3-6,10,17H,2,7-9H2,1H3,(H,18,22)(H,19,21,23)
• InChIKey: RVJSNBOLLBBNFH-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}pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}pyrrolidine-3-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}pyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.65
• LOG S: -2.47
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 95.4147 cm^3
• 极化性: 35.769485 Å^3
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.905944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6246341
• LogD (pH = 7.4): -0.26648095
• Log P: 0.31980303