6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N,N-dimethylpyridazin-3-amine

• ChemBase编号: 350415
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1nc(c2cc(cc(c2)F)OCC(C)C)ccc1N(C)C
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1ccc(nn1)N(C)C)C
• InChI: InChI=1S/C16H20FN3O/c1-11(2)10-21-14-8-12(7-13(17)9-14)15-5-6-16(19-18-15)20(3)4/h5-9,11H,10H2,1-4H3
• InChIKey: CKWDHVKMUBWVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N,N-dimethylpyridazin-3-amine
• 别名: 6-(3-fluoro-5-isobutoxyphenyl)-N,N-dimethylpyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7353742
• LogD (pH = 7.4): 3.7406468
• Log P: 3.7407143
• 摩尔折射率: 83.6945 cm^3
• 极化性: 32.0046 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 3.45
• LOG S: -4.26
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5