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

• ChemBase编号: 491156
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(c(OC(C)C)cccc1F)c1nnc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(nn1)c1c(F)cccc1OC(C)C)C
• InChI: InChI=1S/C16H20FN3O2/c1-11(2)22-14-6-4-5-12(17)16(14)13-7-8-15(19-18-13)20(3)9-10-21/h4-8,11,21H,9-10H2,1-3H3
• InChIKey: KWKSFVKUWCXZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5783663
• LogD (pH = 7.4): 2.5796754
• Log P: 2.5796921
• 摩尔折射率: 85.41 cm^3
• 极化性: 32.637157 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.6
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6