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

• ChemBase编号: 551573
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H16N4O3/c1-24-16-11-18-14(9-15(16)22)17(23)19-10-12-4-2-5-13(8-12)21-7-3-6-20-21/h2-9,11H,10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: BNASAJKNIHSKCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.3335 cm^3
• 极化性: 34.03855 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.282766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.99428076
• LogD (pH = 7.4): 0.9890249
• Log P: 0.9944063

Provided by Chembridge

• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.6