1-ethyl-N-methyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 534919
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C17H18N4O2S/c1-3-21-7-6-12(9-16(21)22)17(23)20(2)11-13-10-14(19-18-13)15-5-4-8-24-15/h4-10H,3,11H2,1-2H3,(H,18,19)
• InChIKey: HOGDWNPXGJGDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-2-oxo-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}pyridine-4-carboxamide
• 别名: 1-ethyl-N-methyl-2-oxo-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.683816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4316634
• LogD (pH = 7.4): 1.4316887
• Log P: 1.4316913
• 摩尔折射率: 95.137 cm^3
• 极化性: 36.37294 Å^3
• 极化表面积: 69.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 70.99 Å^2