2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 724901
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: n1(c(=O)cc(N2CCN(CC2)C)cn1)Cc1c(c(ccc1F)C)Cl
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)Cc1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H20ClFN4O/c1-12-3-4-15(19)14(17(12)18)11-23-16(24)9-13(10-20-23)22-7-5-21(2)6-8-22/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: JDMFTGVJWNYUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-(2-chloro-6-fluoro-3-methylbenzyl)-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): 0.10069289
• LogD (pH = 7.4): 1.8437736
• Log P: 2.434087
• 摩尔折射率: 95.2769 cm^3
• 极化性: 34.98606 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3