2-({6-[2-fluoro-3-(trifluoromethyl)phenyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol

• ChemBase编号: 737143
• 分子式: C14H13F4N3O
• 平均质量: 315.2661328
• 单一同位素质量: 315.09947493
• SMILES: c1(C(F)(F)F)c(c(c2nnc(N(CCO)C)cc2)ccc1)F
• Canonical SMILES: OCCN(c1ccc(nn1)c1cccc(c1F)C(F)(F)F)C
• InChI: InChI=1S/C14H13F4N3O/c1-21(7-8-22)12-6-5-11(19-20-12)9-3-2-4-10(13(9)15)14(16,17)18/h2-6,22H,7-8H2,1H3
• InChIKey: IVDLTIKVNPIFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-fluoro-3-(trifluoromethyl)phenyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-fluoro-3-(trifluoromethyl)phenyl]pyridazin-3-yl}(methyl)amino)ethanol
• 别名: 2-[{6-[2-fluoro-3-(trifluoromethyl)phenyl]pyridazin-3-yl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8395252
• LogD (pH = 7.4): 2.8417997
• Log P: 2.8418288
• 摩尔折射率: 75.7531 cm^3
• 极化性: 27.59356 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.01
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5