2-({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide

• ChemBase编号: 381519
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(C(C(=O)N(C)C)C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H26N4O/c1-12-7-8-13(2)16(9-12)17-15(10-19-20-17)11-22(6)14(3)18(23)21(4)5/h7-10,14H,11H2,1-6H3,(H,19,20)
• InChIKey: FSEPWPUHTUKCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• IUPAC传统名: 2-({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N,N-dimethylpropanamide
• 别名: 2-[{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.486522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9494993
• LogD (pH = 7.4): 2.597147
• Log P: 2.965902
• 摩尔折射率: 95.3288 cm^3
• 极化性: 37.26224 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.51
• LOG S: -3.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5