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

• ChemBase编号: 538889
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2nn(CC(=O)Nc3cc(nn3C)c3ccccc3)cc2)c(nn(c1)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1ccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C20H21N7O/c1-14-16(12-25(2)22-14)17-9-10-27(24-17)13-20(28)21-19-11-18(23-26(19)3)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,28)
• InChIKey: FJIBMSGGMDCFHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.455489
• LogD (pH = 7.4): 2.4559171
• Log P: 2.4559238
• 摩尔折射率: 140.5033 cm^3
• 极化性: 42.42714 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: 2.15
• LOG S: -3.77
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5