N-(butan-2-yl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 676786
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(CC(=O)N(Cc2cnccc2)C(CC)C)[nH]c(=O)ccc1=O
• Canonical SMILES: CCC(N(C(=O)Cn1[nH]c(=O)ccc1=O)Cc1cccnc1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-12(2)19(10-13-5-4-8-17-9-13)16(23)11-20-15(22)7-6-14(21)18-20/h4-9,12H,3,10-11H2,1-2H3,(H,18,21)
• InChIKey: GIAPCQRTOWDUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.426271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14145441
• LogD (pH = 7.4): -0.070558555
• Log P: -0.069185644
• 摩尔折射率: 85.3954 cm^3
• 极化性: 32.37819 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.22
• LOG S: -1.25
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6