3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine

• ChemBase编号: 385008
• 分子式: C12H8ClF3N2
• 平均质量: 272.6535296
• 单一同位素质量: 272.03281061
• SMILES: c1(C(F)(F)F)cc(c2nnc(cc2)C)ccc1Cl
• Canonical SMILES: Cc1ccc(nn1)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H8ClF3N2/c1-7-2-5-11(18-17-7)8-3-4-10(13)9(6-8)12(14,15)16/h2-6H,1H3
• InChIKey: AJWLVLSAEPDLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine
• IUPAC传统名: 3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine
• 别名: 3-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4206352
• LogD (pH = 7.4): 3.4221234
• Log P: 3.4221425
• 摩尔折射率: 63.8986 cm^3
• 极化性: 24.194649 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.99
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2