2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide

• ChemBase编号: 361732
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(ncnn1C)C(NC(=O)Cn1c(=O)cc(cn1)N(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C16H25N7O2/c1-11(2)6-13(16-17-10-19-22(16)5)20-14(24)9-23-15(25)7-12(8-18-23)21(3)4/h7-8,10-11,13H,6,9H2,1-5H3,(H,20,24)
• InChIKey: WADRWRATNHGBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.597978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1411437
• LogD (pH = 7.4): -0.1411054
• Log P: -0.14110245
• 摩尔折射率: 107.5399 cm^3
• 极化性: 35.328262 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.25
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7