5-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 360488
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2c(cc(cc2)F)F)CC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H18F2N4O/c1-20-16(23)9-14(10-19-20)22-6-4-21(5-7-22)11-12-2-3-13(17)8-15(12)18/h2-3,8-10H,4-7,11H2,1H3
• InChIKey: WDKVMNPSNCPSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-[4-(2,4-difluorobenzyl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36810625
• LogD (pH = 7.4): 1.4011885
• Log P: 1.4593229
• 摩尔折射率: 85.6473 cm^3
• 极化性: 31.039837 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: 1.27
• LOG S: -2.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3