2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

• ChemBase编号: 551844
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C14H19N5O3/c1-9(2)13(14-15-6-7-18(14)3)16-11(21)8-19-12(22)5-4-10(20)17-19/h4-7,9,13H,8H2,1-3H3,(H,16,21)(H,17,20)
• InChIKey: NQRWVJQNKVHHGY-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-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.458529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2433113
• LogD (pH = 7.4): -0.7516996
• Log P: -0.7364627
• 摩尔折射率: 79.6322 cm^3
• 极化性: 30.062723 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: -0.95
• LOG S: -1.93
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5