6-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 492969
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H20N4O4/c1-11-9-21(12-3-5-13(25-2)6-4-12)16(23)10-20(11)17(24)14-7-8-15(22)19-18-14/h3-6,11H,7-10H2,1-2H3,(H,19,22)
• InChIKey: NRJNYCHQVJTTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[4-(4-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.641104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04143386
• LogD (pH = 7.4): 0.041412078
• Log P: 0.04143417
• 摩尔折射率: 89.1687 cm^3
• 极化性: 34.222187 Å^3
• 极化表面积: 91.31 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: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.73
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3