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

• ChemBase编号: 696978
• 分子式: C22H19FN4O2
• 平均质量: 390.4102632
• 单一同位素质量: 390.14920409
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C22H19FN4O2/c1-14-8-9-15-4-3-7-19(21(15)26-14)29-11-10-24-22(28)18-13-25-27-20(18)16-5-2-6-17(23)12-16/h2-9,12-13H,10-11H2,1H3,(H,24,28)(H,25,27)
• InChIKey: GGMBSTJJVWSVGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.684089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4566453
• LogD (pH = 7.4): 3.4583137
• Log P: 3.4605982
• 摩尔折射率: 107.7661 cm^3
• 极化性: 42.91073 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.68
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6