3-{5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 389579
• 分子式: C13H7F3N6OS
• 平均质量: 352.2944896
• 单一同位素质量: 352.03541453
• SMILES: c12c(nn(c1sc(c1nc(no1)c1nnccc1)c2)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c2c1sc(c2)c1onc(n1)c1cccnn1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N6OS/c1-22-12-6(9(20-22)13(14,15)16)5-8(24-12)11-18-10(21-23-11)7-3-2-4-17-19-7/h2-5H,1H3
• InChIKey: CANZXRVHGZDRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 1-methyl-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7745297
• LogD (pH = 7.4): 2.7745316
• Log P: 2.7745316
• 摩尔折射率: 111.1684 cm^3
• 极化性: 29.61477 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.88
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3