N'-(2,4-dimethylphenyl)-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]propanediamide

• ChemBase编号: 687779
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-6-17-15(4)23-24(16(17)5)10-9-21-19(25)12-20(26)22-18-8-7-13(2)11-14(18)3/h7-8,11H,6,9-10,12H2,1-5H3,(H,21,25)(H,22,26)
• InChIKey: JIHOZFQGJVOUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.229961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0627298
• LogD (pH = 7.4): 3.0652306
• Log P: 3.0652633
• 摩尔折射率: 116.4422 cm^3
• 极化性: 39.00282 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.82
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7