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

• ChemBase编号: 514754
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H18N4O2/c1-21-12-15(8-9-17(21)23)18(24)20-16(13-22-11-5-10-19-22)14-6-3-2-4-7-14/h2-12,16H,13H2,1H3,(H,20,24)
• InChIKey: CQRISYCKCARSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1060151
• LogD (pH = 7.4): 1.1061447
• Log P: 1.1061465
• 摩尔折射率: 102.9353 cm^3
• 极化性: 34.508404 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.53
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5