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

• ChemBase编号: 654975
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)c2n(ncc2)CCC)cccc1
• Canonical SMILES: CCCn1nccc1C(=O)Nc1ccccc1c1nnc([nH]c1=O)SCC
• InChI: InChI=1S/C18H20N6O2S/c1-3-11-24-14(9-10-19-24)16(25)20-13-8-6-5-7-12(13)15-17(26)21-18(23-22-15)27-4-2/h5-10H,3-4,11H2,1-2H3,(H,20,25)(H,21,23,26)
• InChIKey: DLCKIUQWNOCVMP-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}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-2-propylpyrazole-3-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.907043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6854296
• LogD (pH = 7.4): 2.5844352
• Log P: 2.686942
• 摩尔折射率: 118.4621 cm^3
• 极化性: 39.446606 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: 0.54
• LOG S: -2.46
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7