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

• ChemBase编号: 484439
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1(c(=O)cccc1)CC(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)Cn1ccccc1=O
• InChI: InChI=1S/C13H16N4O2/c1-15(9-10-17-8-4-6-14-17)13(19)11-16-7-3-2-5-12(16)18/h2-8H,9-11H2,1H3
• InChIKey: AQKBVDFKMJCIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.312622
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41162077
• LogD (pH = 7.4): -0.41148993
• Log P: -0.41148826
• 摩尔折射率: 83.6346 cm^3
• 极化性: 26.78274 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.73
• LOG S: -1.79
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5