N'-(2,3-dimethylphenyl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]propanediamide

• ChemBase编号: 552927
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)CC(=O)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H20N4O4/c1-11-4-3-5-13(12(11)2)19-16(24)10-15(23)18-8-9-21-17(25)7-6-14(22)20-21/h3-7H,8-10H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: VJANNPLRZWFDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 10.30095
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3849453
• LogD (pH = 7.4): 0.38446832
• Log P: 0.38495138
• 摩尔折射率: 93.6455 cm^3
• 极化性: 34.35661 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.53
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 6