4-[2-(2-methyl-5-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 614115
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cc1cc(=O)[nH][nH]c1=O)c1ccccc1
• InChI: InChI=1S/C17H18N4O4/c1-11-9-21(13-5-3-2-4-6-13)16(24)10-20(11)15(23)8-12-7-14(22)18-19-17(12)25/h2-7,11H,8-10H2,1H3,(H,18,22)(H,19,25)
• InChIKey: LCGPRFGKPFUENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-5-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-[2-(2-methyl-5-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-(2-methyl-5-oxo-4-phenyl-1-piperazinyl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.055984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0322831
• LogD (pH = 7.4): -1.0331209
• Log P: -1.0322723
• 摩尔折射率: 88.8181 cm^3
• 极化性: 33.789326 Å^3
• 极化表面积: 98.82 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: 0.49
• LOG S: -2.12
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3