N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(1-methyl-1H-pyrazol-5-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 631456
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(c2n(ncc2)C)nn(cc1C)CC(=O)Nc1n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)Cn1cc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C15H19N7O/c1-4-22-13(6-8-17-22)18-14(23)10-21-9-11(2)15(19-21)12-5-7-16-20(12)3/h5-9H,4,10H2,1-3H3,(H,18,23)
• InChIKey: DRZICUPHZMUZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(1-methyl-1H-pyrazol-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-ethylpyrazol-3-yl)-2-[4-methyl-3-(2-methylpyrazol-3-yl)pyrazol-1-yl]acetamide
• 别名: 2-(2',4-dimethyl-1H,2'H-3,3'-bipyrazol-1-yl)-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.05564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0815667
• LogD (pH = 7.4): 1.0817057
• Log P: 1.0817083
• 摩尔折射率: 120.8149 cm^3
• 极化性: 33.310757 Å^3
• 极化表面积: 82.56 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.16
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5