6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine

• ChemBase编号: 359407
• 分子式: C12H9F4N3
• 平均质量: 271.2135728
• 单一同位素质量: 271.07326018
• SMILES: C(c1cc(c2nnc(NC)cc2)cc(c1)F)(F)(F)F
• Canonical SMILES: CNc1ccc(nn1)c1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F4N3/c1-17-11-3-2-10(18-19-11)7-4-8(12(14,15)16)6-9(13)5-7/h2-6H,1H3,(H,17,19)
• InChIKey: JNJBXMPNBYPAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine
• IUPAC传统名: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine
• 别名: 6-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylpyridazin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8887687
• LogD (pH = 7.4): 2.896565
• Log P: 2.896665
• 摩尔折射率: 65.226 cm^3
• 极化性: 23.269224 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.53
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3