2-hydroxy-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 405102
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(c(c(cn1)C(NC(=O)CO)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H19N3O2/c1-12(20-18(23)11-22)16-10-19-21(13(16)2)17-9-5-7-14-6-3-4-8-15(14)17/h3-10,12,22H,11H2,1-2H3,(H,20,23)
• InChIKey: FREQTQQDIYUXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-hydroxy-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-hydroxy-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.395116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7919514
• LogD (pH = 7.4): 1.7920429
• Log P: 1.7920444
• 摩尔折射率: 90.0578 cm^3
• 极化性: 35.88514 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4