2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(propylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 599771
• 分子式: C13H19N7O2S
• 平均质量: 337.40066
• 单一同位素质量: 337.13209388
• SMILES: n1c(NC(=O)Cn2c(=O)cc(cn2)N(C)C)[nH]nc1SCCC
• Canonical SMILES: CCCSc1n[nH]c(n1)NC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C13H19N7O2S/c1-4-5-23-13-16-12(17-18-13)15-10(21)8-20-11(22)6-9(7-14-20)19(2)3/h6-7H,4-5,8H2,1-3H3,(H2,15,16,17,18,21)
• InChIKey: OJNQODFPUAPJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(propylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[5-(propylsulfanyl)-2H-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(propylthio)-1H-1,2,4-triazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 7.1115017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8888472
• LogD (pH = 7.4): 0.4505705
• Log P: 0.8990815
• 摩尔折射率: 93.2752 cm^3
• 极化性: 32.99659 Å^3
• 极化表面积: 106.58 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: 0.61
• LOG S: -2.19
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 7