3-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-methylpyridazine

• ChemBase编号: 425202
• 分子式: C15H17FN2O
• 平均质量: 260.3066832
• 单一同位素质量: 260.13249139
• SMILES: n1nc(ccc1c1cc(cc(c1)F)OCC(C)C)C
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1ccc(nn1)C)C
• InChI: InChI=1S/C15H17FN2O/c1-10(2)9-19-14-7-12(6-13(16)8-14)15-5-4-11(3)17-18-15/h4-8,10H,9H2,1-3H3
• InChIKey: IEYKXCJYDFNZRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1683543
• LogD (pH = 7.4): 3.1695676
• Log P: 3.169583
• 摩尔折射率: 73.5439 cm^3
• 极化性: 28.951118 Å^3
• 极化表面积: 35.01 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: 2.85
• LOG S: -3.53
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4