N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]acetamide

• ChemBase编号: 739635
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(Cc1cnn(c1)c1cccc(c1)C)C)C
• InChI: InChI=1S/C21H28N6O/c1-6-26-17(4)21(16(3)24-26)23-20(28)14-25(5)12-18-11-22-27(13-18)19-9-7-8-15(2)10-19/h7-11,13H,6,12,14H2,1-5H3,(H,23,28)
• InChIKey: NAKWGVWFWVEOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4264345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7475625
• LogD (pH = 7.4): 2.5140243
• Log P: 2.5417671
• 摩尔折射率: 125.7587 cm^3
• 极化性: 42.787018 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7