N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 819537
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H20N4O3/c22-15-7-8-16(23)21(19-15)12-9-18-17(24)13-5-1-2-6-14(13)20-10-3-4-11-20/h1-2,5-8H,3-4,9-12H2,(H,18,24)(H,19,22)
• InChIKey: MIYFFVGSLSJLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.480409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39908245
• LogD (pH = 7.4): 0.39926803
• Log P: 0.39959404
• 摩尔折射率: 91.5818 cm^3
• 极化性: 33.47718 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.74
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5