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

• ChemBase编号: 589433
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nn(CC(=O)Nc2n(ncc2)C)cc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-20(15(2)27(23-14)16-7-5-4-6-8-16)17-10-12-26(24-17)13-19(28)22-18-9-11-21-25(18)3/h4-12H,13H2,1-3H3,(H,22,28)
• InChIKey: WZIBKOKMAUPYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2798443
• LogD (pH = 7.4): 2.2803605
• Log P: 2.2803679
• 摩尔折射率: 130.3471 cm^3
• 极化性: 41.741306 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: 1.96
• LOG S: -3.61
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5