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

• ChemBase编号: 631677
• 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(CCCn1nccc1)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C15H20N4O3/c1-17(8-5-11-19-10-4-7-16-19)14(20)12-18-9-3-6-13(22-2)15(18)21/h3-4,6-7,9-10H,5,8,11-12H2,1-2H3
• InChIKey: KBYGRDRAWMDZRN-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-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(3-methoxy-2-oxopyridin-1-yl)-N-methyl-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.32485
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48566148
• LogD (pH = 7.4): -0.48552722
• Log P: -0.4855255
• 摩尔折射率: 95.2186 cm^3
• 极化性: 31.172487 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: -0.36
• LOG S: -2.42
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7