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

• ChemBase编号: 712976
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)C2=NNC(=O)CC2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C16H16N6O3S/c1-2-26-16-18-15(25)13(21-22-16)9-5-3-4-6-10(9)17-14(24)11-7-8-12(23)20-19-11/h3-6H,2,7-8H2,1H3,(H,17,24)(H,20,23)(H,18,22,25)
• InChIKey: XUTRTCPHPBNHKP-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}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9069133
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3647121
• LogD (pH = 7.4): 1.2636746
• Log P: 1.3662164
• 摩尔折射率: 98.2567 cm^3
• 极化性: 36.25215 Å^3
• 极化表面积: 124.38 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: 6
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.49
• 极化表面积: 129.2 Å^2
• 可自由旋转的化学键: 5