5,6-dimethyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 835922
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C16H16N4O2S/c1-9-6-12(16(22)19-10(9)2)15(21)17-7-11-8-18-20-14(11)13-4-3-5-23-13/h3-6,8H,7H2,1-2H3,(H,17,21)(H,18,20)(H,19,22)
• InChIKey: AUXNFKHFDKEXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-2-oxo-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.002906
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.305128
• LogD (pH = 7.4): 1.3050569
• Log P: 1.3051533
• 摩尔折射率: 90.8937 cm^3
• 极化性: 34.534046 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4