3-{2-[(4-bromothiophen-2-yl)methylidene]-1-methylhydrazin-1-yl}-6-chloropyridazine

• ChemBase编号: 78963
• 分子式: C10H8BrClN4S
• 平均质量: 331.61932
• 单一同位素质量: 329.93415696
• SMILES: n1c(ccc(n1)Cl)N(/N=C/c1cc(cs1)Br)C
• Canonical SMILES: Brc1csc(c1)/C=N/N(c1ccc(nn1)Cl)C
• InChI: InChI=1S/C10H8BrClN4S/c1-16(10-3-2-9(12)14-15-10)13-5-8-4-7(11)6-17-8/h2-6H,1H3
• InChIKey: WXEWQMZBPZGXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-bromothiophen-2-yl)methylidene]-1-methylhydrazin-1-yl}-6-chloropyridazine
• IUPAC传统名: 3-{2-[(4-bromothiophen-2-yl)methylidene]-1-methylhydrazin-1-yl}-6-chloropyridazine
• 别名: 4-bromothiophene-2-carboxaldehyde 2-(6-chloropyridazin-3-yl)-2-methylhydrazone

登记号

• MDL号: MFCD00104697
• PubChem SID: 162043726
• PubChem CID: 9582104

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7502947
• LogD (pH = 7.4): 3.7503986
• Log P: 3.7503998
• 摩尔折射率: 86.5837 cm^3
• 极化性: 27.27556 Å^3
• 极化表面积: 41.38 Å^2