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

• ChemBase编号: 726745
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: n1nc(c2cc(cc(c2)F)OC(C)C)ccc1N(C)C
• Canonical SMILES: CC(Oc1cc(F)cc(c1)c1ccc(nn1)N(C)C)C
• InChI: InChI=1S/C15H18FN3O/c1-10(2)20-13-8-11(7-12(16)9-13)14-5-6-15(18-17-14)19(3)4/h5-10H,1-4H3
• InChIKey: GSHLLFBCPJFKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-fluoro-5-(propan-2-yloxy)phenyl]-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-(3-fluoro-5-isopropoxyphenyl)-N,N-dimethylpyridazin-3-amine
• 别名: 6-(3-fluoro-5-isopropoxyphenyl)-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): 3.264455
• LogD (pH = 7.4): 3.2697265
• Log P: 3.2697942
• 摩尔折射率: 79.1177 cm^3
• 极化性: 30.162548 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.69
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4