3-chloro-6-(2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazin-1-yl)pyridazine

• ChemBase编号: 96167
• 分子式: C12H8ClF3N4
• 平均质量: 300.6669296
• 单一同位素质量: 300.03895862
• SMILES: n1nc(ccc1N/N=C/c1ccc(cc1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(nn1)N/N=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N4/c13-10-5-6-11(20-18-10)19-17-7-8-1-3-9(4-2-8)12(14,15)16/h1-7H,(H,19,20)
• InChIKey: OWFFBLWQXNFNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-(2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazin-1-yl)pyridazine
• IUPAC传统名: 3-chloro-6-(2-{[4-(trifluoromethyl)phenyl]methylidene}hydrazin-1-yl)pyridazine
• 别名: 4-(trifluoromethyl)benzaldehyde 1-(6-chloropyridazin-3-yl)hydrazone

登记号

• MDL号: MFCD00277274
• PubChem SID: 162082816
• PubChem CID: 9582312

理论计算性质

• Acid pKa: 12.766541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8977811
• LogD (pH = 7.4): 3.8991528
• Log P: 3.8996983
• 摩尔折射率: 74.2394 cm^3
• 极化性: 25.010897 Å^3
• 极化表面积: 50.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true