6-{3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 464601
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C19H22N4O4/c1-27-16-5-3-2-4-15(16)19(26)23-12-10-22(11-13-23)18(25)9-7-14-6-8-17(24)21-20-14/h2-6,8H,7,9-13H2,1H3,(H,21,24)
• InChIKey: NXZZQJDAIOAOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[4-(2-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.061112322
• LogD (pH = 7.4): -0.061411783
• Log P: -0.06110826
• 摩尔折射率: 100.4013 cm^3
• 极化性: 37.44151 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -0.67
• LOG S: -2.64
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5