5-[4-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 644538
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N4O4/c1-17(2)10-13(22)9-14(25-17)16(24)21-6-4-20(5-7-21)12-8-15(23)19(3)18-11-12/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: BQULIFZKFYHJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 18.378145
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5819408
• LogD (pH = 7.4): -0.58193964
• Log P: -0.5819396
• 摩尔折射率: 94.3034 cm^3
• 极化性: 34.501442 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.8
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2