2H,3H,5H,7H,8H-thiopyrano[4,3-c]pyridazin-3-one

• ChemBase编号: 309730
• 分子式: C7H8N2OS
• 平均质量: 168.21622
• 单一同位素质量: 168.03573389
• SMILES: n1[nH]c(=O)cc2c1CCSC2
• Canonical SMILES: C1SCCc2c1cc(=O)[nH]n2
• InChI: InChI=1S/C7H8N2OS/c10-7-3-5-4-11-2-1-6(5)8-9-7/h3H,1-2,4H2,(H,9,10)
• InChIKey: ABZPDOZOYXXXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2H,3H,5H,7H,8H-thiopyrano[4,3-c]pyridazin-3-one
• IUPAC传统名: 2H,5H,7H,8H-thiopyrano[4,3-c]pyridazin-3-one
• 别名: 7,8-dihydro-2H-thiopyrano[4,3-c]pyridazin-3(5H)-one

登记号

• MDL号: MFCD20502921

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.29082143
• LogD (pH = 7.4): 0.29061422
• Log P: 0.29082412
• 摩尔折射率: 45.4383 cm^3
• 极化性: 16.943691 Å^3
• 极化表面积: 41.46 Å^2