5-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 479987
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H21N5O3/c1-4-13-15(11(2)24-18-13)16(23)21-7-5-20(6-8-21)12-9-14(22)19(3)17-10-12/h9-10H,4-8H2,1-3H3
• InChIKey: YNXOVPXZYRTGLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• LogD (pH = 5.5): -0.0734796
• LogD (pH = 7.4): -0.07347258
• Log P: -0.07347249
• 摩尔折射率: 91.3537 cm^3
• 极化性: 32.567036 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: -0.82
• LOG S: -2.22
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0