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

• ChemBase编号: 750544
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1c(ccc(c1)C)C)N
• Canonical SMILES: Cc1ccc(c(c1)CCNC(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C17H24N4O/c1-10-5-6-11(2)14(9-10)7-8-19-17(22)16(18)15-12(3)20-21-13(15)4/h5-6,9,16H,7-8,18H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: DNNNAZJQLGGRSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.823814
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.019913405
• LogD (pH = 7.4): 1.5878118
• Log P: 1.8807799
• 摩尔折射率: 89.9588 cm^3
• 极化性: 33.87836 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.18
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5