2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 847194
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)CC(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCOCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N6O3/c27-18(21-11-16-12-22-24-20(16)15-4-2-1-3-5-15)14-26-19(28)10-17(13-23-26)25-6-8-29-9-7-25/h1-5,10,12-13H,6-9,11,14H2,(H,21,27)(H,22,24)
• InChIKey: DZTANCFRPLRPFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34016156
• LogD (pH = 7.4): 0.34027404
• Log P: 0.34027553
• 摩尔折射率: 109.494 cm^3
• 极化性: 41.620308 Å^3
• 极化表面积: 102.92 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: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.75
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6