2-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 484457
• 分子式: C17H18F4N4O
• 平均质量: 370.3446328
• 单一同位素质量: 370.1416741
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)Cc1c(C(F)(F)F)cccc1F
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O/c1-23-5-7-24(8-6-23)12-9-16(26)25(22-10-12)11-13-14(17(19,20)21)3-2-4-15(13)18/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: MDEPYNLTWORADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-[2-fluoro-6-(trifluoromethyl)benzyl]-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13892463
• LogD (pH = 7.4): 1.604156
• Log P: 2.1944695
• 摩尔折射率: 91.4046 cm^3
• 极化性: 32.52465 Å^3
• 极化表面积: 39.15 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: 1.99
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3