3-(4-hydroxyphenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 662757
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C22H20N4O3/c1-14-5-6-16-3-2-4-20(21(16)24-14)29-12-11-23-22(28)19-13-18(25-26-19)15-7-9-17(27)10-8-15/h2-10,13,27H,11-12H2,1H3,(H,23,28)(H,25,26)
• InChIKey: HGHJLAQJYZDPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9303117
• LogD (pH = 7.4): 2.9267015
• Log P: 2.9343321
• 摩尔折射率: 109.4081 cm^3
• 极化性: 43.874844 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.85
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6