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

• ChemBase编号: 339411
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClN3O/c1-3-4-14-11-15(20(2)19-14)16(21)18-10-9-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)
• InChIKey: YIFILEOIGBNLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-1-methyl-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): 3.2889843
• LogD (pH = 7.4): 3.2890759
• Log P: 3.289077
• 摩尔折射率: 96.8058 cm^3
• 极化性: 32.326797 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: 2.74
• LOG S: -3.77
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6