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

• ChemBase编号: 538969
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H16N4O2S/c1-19-9-11(5-6-15(19)21)16(22)20(2)10-12-8-13(18-17-12)14-4-3-7-23-14/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: LPRQKBKMQMOUOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.683816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0748552
• LogD (pH = 7.4): 1.0748807
• Log P: 1.0748833
• 摩尔折射率: 90.3884 cm^3
• 极化性: 34.53393 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.02
• LOG S: -2.46
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4