N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 702074
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)Cn1c(=O)cc(cn1)N1CCOCC1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Cn1ncc(cc1=O)N1CCOCC1)C)C
• InChI: InChI=1S/C19H28N6O3/c1-5-24-15(4)19(14(3)22-24)13(2)21-17(26)12-25-18(27)10-16(11-20-25)23-6-8-28-9-7-23/h10-11,13H,5-9,12H2,1-4H3,(H,21,26)
• InChIKey: QXZYOBIPHAXXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-[4-(morpholin-4-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(4-morpholinyl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.837023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46667883
• LogD (pH = 7.4): -0.46483335
• Log P: -0.46480963
• 摩尔折射率: 118.8544 cm^3
• 极化性: 39.696087 Å^3
• 极化表面积: 92.06 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: 1
• Log P: -1.25
• LOG S: -2.27
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6