4-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 643622
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C17H20N4O3/c1-20-7-8-21(11-14(20)12-5-3-2-4-6-12)16(23)10-13-9-15(22)18-19-17(13)24/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,22)(H,19,24)
• InChIKey: FXSVZUDDYYDYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.2711525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.073959
• LogD (pH = 7.4): -0.6160165
• Log P: -0.42231393
• 摩尔折射率: 89.2234 cm^3
• 极化性: 34.06042 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.27
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3