2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 474188
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C19H18N4O3/c1-13-4-2-3-5-15(13)19(14-8-10-20-11-9-14)21-17(25)12-23-18(26)7-6-16(24)22-23/h2-11,19H,12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: BNYKYYNRAGQNOV-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-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.376392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6026058
• LogD (pH = 7.4): 0.7069238
• Log P: 0.7088945
• 摩尔折射率: 96.1313 cm^3
• 极化性: 36.34426 Å^3
• 极化表面积: 91.4 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: 0.42
• LOG S: -0.81
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 5