2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

• ChemBase编号: 473682
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C17H17N5O3/c1-12(13-5-2-3-6-14(13)21-10-4-9-18-21)19-16(24)11-22-17(25)8-7-15(23)20-22/h2-10,12H,11H2,1H3,(H,19,24)(H,20,23)
• InChIKey: RIIGRIXLWFBKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 10.35048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13123672
• LogD (pH = 7.4): 0.13086718
• Log P: 0.13129887
• 摩尔折射率: 91.7447 cm^3
• 极化性: 34.815643 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.87
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5