5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl}-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 96025
• 分子式: C23H17ClF6N4O2
• 平均质量: 530.8500992
• 单一同位素质量: 530.0944228
• SMILES: n1(c2ccccc2)c(=O)c(c(N2CCN(C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)cn1)Cl
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCN(CC1)c1cnn(c(=O)c1Cl)c1ccccc1
• InChI: InChI=1S/C23H17ClF6N4O2/c24-19-18(13-31-34(21(19)36)17-4-2-1-3-5-17)32-6-8-33(9-7-32)20(35)14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h1-5,10-13H,6-9H2
• InChIKey: VLVZYXSSBCJYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl}-4-chloro-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl}-4-chloro-2-phenylpyridazin-3-one
• 别名: 5-{4-[3,5-bis(trifluoromethyl)benzoyl]piperazino}-4-chloro-2-phenylpyridazin-3(2H)-one

登记号

• MDL号: MFCD02089907
• PubChem SID: 162082674
• PubChem CID: 2780849

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6049533
• LogD (pH = 7.4): 4.6049557
• Log P: 4.6049557
• 摩尔折射率: 122.0599 cm^3
• 极化性: 43.240433 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false