1-methyl-N-[2-(4-methylphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 580614
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1ccc(cc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3O/c1-4-5-15-12-16(20(3)19-15)17(21)18-11-10-14-8-6-13(2)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,18,21)
• InChIKey: PCKWJOLHSNDKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methylphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(4-methylphenyl)ethyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[2-(4-methylphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.440301
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.198361
• LogD (pH = 7.4): 3.1984525
• Log P: 3.1984537
• 摩尔折射率: 97.0422 cm^3
• 极化性: 32.22172 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.51
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6