N,N-dimethyl-6-[2-(trifluoromethoxy)phenyl]pyridazin-3-amine

• ChemBase编号: 421881
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: n1nc(c2c(OC(F)(F)F)cccc2)ccc1N(C)C
• Canonical SMILES: CN(c1ccc(nn1)c1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C13H12F3N3O/c1-19(2)12-8-7-10(17-18-12)9-5-3-4-6-11(9)20-13(14,15)16/h3-8H,1-2H3
• InChIKey: IDEDUWOKGXZTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(trifluoromethoxy)phenyl]pyridazin-3-amine
• IUPAC传统名: N,N-dimethyl-6-[2-(trifluoromethoxy)phenyl]pyridazin-3-amine
• 别名: N,N-dimethyl-6-[2-(trifluoromethoxy)phenyl]pyridazin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9392436
• LogD (pH = 7.4): 3.942451
• Log P: 3.942492
• 摩尔折射率: 66.341 cm^3
• 极化性: 26.04448 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: 2.9
• LOG S: -3.74
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4