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

• ChemBase编号: 730624
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(c(cn1)C(NC(=O)COCCOC)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COCCOCC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H25N3O3/c1-15(23-21(25)14-27-12-11-26-3)19-13-22-24(16(19)2)20-10-6-8-17-7-4-5-9-18(17)20/h4-10,13,15H,11-12,14H2,1-3H3,(H,23,25)
• InChIKey: ZJTWQIONZYFFKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.766512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3881025
• LogD (pH = 7.4): 2.388194
• Log P: 2.3881955
• 摩尔折射率: 105.8525 cm^3
• 极化性: 42.163517 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8