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

• ChemBase编号: 571678
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1cccc(c1=O)OC)CCn1cccn1
• InChI: InChI=1S/C15H20N4O3/c1-3-17(10-11-19-9-5-7-16-19)14(20)12-18-8-4-6-13(22-2)15(18)21/h4-9H,3,10-12H2,1-2H3
• InChIKey: SPLDHRHVOLLWBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278208
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18880978
• LogD (pH = 7.4): -0.18867895
• Log P: -0.18867728
• 摩尔折射率: 95.1018 cm^3
• 极化性: 31.17243 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: -2.69
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7