3-ethyl-4-methyl-N-(4-phenylbutyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 571914
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCCCCc1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-3-15-13(2)16(20-19-15)17(21)18-12-8-7-11-14-9-5-4-6-10-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: MMJOPQYWYJJWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-(4-phenylbutyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-(4-phenylbutyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-(4-phenylbutyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.820794
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5192282
• LogD (pH = 7.4): 3.5193288
• Log P: 3.5193462
• 摩尔折射率: 86.4272 cm^3
• 极化性: 32.227505 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.81
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7