N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 669943
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H21N3O4/c1-2-23(12-19(26)14-4-3-5-16(25)10-14)20(27)18-11-17(21-22-18)13-6-8-15(24)9-7-13/h3-11,19,24-26H,2,12H2,1H3,(H,21,22)
• InChIKey: CYQPCRVWDORUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.932182
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.3721342
• LogD (pH = 7.4): 2.359783
• Log P: 2.3723145
• 摩尔折射率: 102.5444 cm^3
• 极化性: 39.70321 Å^3
• 极化表面积: 109.68 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: 4
• Log P: 0.47
• LOG S: -1.7
• 极化表面积: 109.68 Å^2
• 可自由旋转的化学键: 6