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

• ChemBase编号: 764099
• 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(CCCc1cn(nc1)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H22N4O3/c1-18(8-4-6-13-10-17-19(2)11-13)15(21)12-20-9-5-7-14(23-3)16(20)22/h5,7,9-11H,4,6,8,12H2,1-3H3
• InChIKey: SZAHOLDWVRXEMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.325321
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.110393025
• LogD (pH = 7.4): 0.110495575
• Log P: 0.11049688
• 摩尔折射率: 100.2328 cm^3
• 极化性: 32.926624 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: -0.26
• LOG S: -2.61
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7