2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 536599
• 分子式: C21H24F3N5O2
• 平均质量: 435.4427696
• 单一同位素质量: 435.18820969
• SMILES: C(c1cc(N2CCN(C(=O)COc3nnc(N4CCCC4)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)COc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C21H24F3N5O2/c22-21(23,24)16-4-3-5-17(14-16)27-10-12-29(13-11-27)20(30)15-31-19-7-6-18(25-26-19)28-8-1-2-9-28/h3-7,14H,1-2,8-13,15H2
• InChIKey: ALDDKGGONNXPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethoxy)-6-(1-pyrrolidinyl)pyridazine

理论计算性质

JChem

• Acid pKa: 16.501282
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0542662
• LogD (pH = 7.4): 3.0553558
• Log P: 3.0553696
• 摩尔折射率: 113.0467 cm^3
• 极化性: 40.40461 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5