N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 585260
• 分子式: C14H19N7O3
• 平均质量: 333.34576
• 单一同位素质量: 333.1549375
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C14H19N7O3/c1-2-21-16-9-12(18-21)17-13(22)10-20-14(23)7-11(8-15-20)19-3-5-24-6-4-19/h7-9H,2-6,10H2,1H3,(H,17,18,22)
• InChIKey: ZFXGZPWSMURMEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.761788
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0004659
• LogD (pH = 7.4): -1.0006447
• Log P: -1.0004634
• 摩尔折射率: 100.8823 cm^3
• 极化性: 31.691261 Å^3
• 极化表面积: 104.95 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: 6
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.51
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 5