4-chloro-5-[(furan-2-ylmethyl)sulfanyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 79131
• 分子式: C10H9ClN2O2S
• 平均质量: 256.70866
• 单一同位素质量: 256.00732622
• SMILES: n1(c(=O)c(c(cn1)SCc1ccco1)Cl)C
• Canonical SMILES: Cn1ncc(c(c1=O)Cl)SCc1ccco1
• InChI: InChI=1S/C10H9ClN2O2S/c1-13-10(14)9(11)8(5-12-13)16-6-7-3-2-4-15-7/h2-5H,6H2,1H3
• InChIKey: ROOKICZUZRVMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-[(furan-2-ylmethyl)sulfanyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 4-chloro-5-[(furan-2-ylmethyl)sulfanyl]-2-methylpyridazin-3-one
• 别名: 4-chloro-5-[(2-furylmethyl)thio]-2-methylpyridazin-3(2H)-one

登记号

• MDL号: MFCD02179846
• PubChem SID: 162043894
• PubChem CID: 2774729

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5102226
• LogD (pH = 7.4): 1.5102226
• Log P: 1.5102226
• 摩尔折射率: 65.601 cm^3
• 极化性: 24.216728 Å^3
• 极化表面积: 45.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true