N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 860668
• 分子式: C21H16N4O2
• 平均质量: 356.37734
• 单一同位素质量: 356.12732577
• SMILES: c1(C(=O)Nc2c(/C=C/c3nc4c(O)cccc4cc3)cccc2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)Nc1ccccc1/C=C/c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H16N4O2/c26-19-7-3-5-15-9-11-16(23-20(15)19)10-8-14-4-1-2-6-17(14)24-21(27)18-12-13-22-25-18/h1-13,26H,(H,22,25)(H,24,27)/b10-8+
• InChIKey: LFUIUFSMBMGJDY-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)ethenyl]phenyl}-1H-pyrazole-3-carboxamide
• 别名: N-{2-[(E)-2-(8-hydroxyquinolin-2-yl)vinyl]phenyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.301177
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.157895
• LogD (pH = 7.4): 4.1768365
• Log P: 4.1827564
• 摩尔折射率: 105.8168 cm^3
• 极化性: 40.178776 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 3.85
• LOG S: -4.5
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4