N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 476961
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1(nccc1)c1ccc(C(=O)N(CC(c2cc(O)ccc2)O)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cccn1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C20H21N3O3/c1-2-22(14-19(25)16-5-3-6-18(24)13-16)20(26)15-7-9-17(10-8-15)23-12-4-11-21-23/h3-13,19,24-25H,2,14H2,1H3
• InChIKey: DOSWCUCVWCBMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(pyrazol-1-yl)benzamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.361598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5043209
• LogD (pH = 7.4): 2.4997463
• Log P: 2.5044374
• 摩尔折射率: 100.5961 cm^3
• 极化性: 38.413853 Å^3
• 极化表面积: 78.59 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: 1.34
• LOG S: -2.33
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6