5-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 669342
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)COc2c(nc(cc2)C)CC)CC1)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O3/c1-4-16-17(6-5-14(2)21-16)27-13-19(26)24-9-7-23(8-10-24)15-11-18(25)22(3)20-12-15/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: VJAISWIYVWXFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-1-piperazinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.559761
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.67610323
• LogD (pH = 7.4): -0.07853061
• Log P: -0.06115234
• 摩尔折射率: 102.4882 cm^3
• 极化性: 38.357883 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5