N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 771190
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc([nH]c1=O)C(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H26N4O3/c1-5-22-12-14(10-19-22)11-21(8-9-25-4)18(24)15-6-7-16(13(2)3)20-17(15)23/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,20,23)
• InChIKey: HKKVFJMQVUWEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-6-isopropyl-N-(2-methoxyethyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-isopropyl-N-(2-methoxyethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.69359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79617023
• LogD (pH = 7.4): 0.79605144
• Log P: 0.7962481
• 摩尔折射率: 109.858 cm^3
• 极化性: 36.594776 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.1
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 8