3-chloro-6-[5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridazine

• ChemBase编号: 95331
• 分子式: C12H6ClF3N4S
• 平均质量: 330.7160496
• 单一同位素质量: 329.99537955
• SMILES: n1(c2ccc(nn2)Cl)c(cc(n1)C(F)(F)F)c1cccs1
• Canonical SMILES: Clc1ccc(nn1)n1nc(cc1c1cccs1)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N4S/c13-10-3-4-11(18-17-10)20-7(8-2-1-5-21-8)6-9(19-20)12(14,15)16/h1-6H
• InChIKey: OVRBKCCUUYQYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[5-(thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridazine
• IUPAC传统名: 3-chloro-6-[5-(thiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]pyridazine
• 别名: 3-chloro-6-[5-(2-thienyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridazine

登记号

• MDL号: MFCD00205039
• PubChem SID: 162081981
• PubChem CID: 6409797

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8883746
• LogD (pH = 7.4): 3.8883746
• Log P: 3.8883746
• 摩尔折射率: 75.811 cm^3
• 极化性: 27.735111 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true