N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 717984
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H22N4O3/c1-4-18(10-13-9-17-20(5-2)11-13)15(21)12-19-8-6-7-14(23-3)16(19)22/h6-9,11H,4-5,10,12H2,1-3H3
• InChIKey: XBATVPLHOQOONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)acetamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxy-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.246584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09080778
• LogD (pH = 7.4): 0.09088197
• Log P: 0.09088292
• 摩尔折射率: 100.374 cm^3
• 极化性: 32.92458 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.87
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7