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

• ChemBase编号: 598530
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2c(n(nc2)CCC)C)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C19H22N6O2S/c1-4-10-25-12(3)14(11-20-25)17(26)21-15-9-7-6-8-13(15)16-18(27)22-19(24-23-16)28-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,21,26)(H,22,24,27)
• InChIKey: XJZKQFLTCFSCAD-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}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.907033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9649568
• LogD (pH = 7.4): 2.8639922
• Log P: 2.9665024
• 摩尔折射率: 123.7343 cm^3
• 极化性: 41.20391 Å^3
• 极化表面积: 100.74 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.51
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7