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

• ChemBase编号: 688703
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c(c2cn(nc2)C)c1C)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1nc(c(c1C)c1cnn(c1)C)C
• InChI: InChI=1S/C20H22N8O/c1-13-9-18(28(24-13)17-7-5-6-8-21-17)23-19(29)12-27-15(3)20(14(2)25-27)16-10-22-26(4)11-16/h5-11H,12H2,1-4H3,(H,23,29)
• InChIKey: BZCOSTMZYNITJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4012535
• LogD (pH = 7.4): 1.4026525
• Log P: 1.4026728
• 摩尔折射率: 133.4672 cm^3
• 极化性: 41.931725 Å^3
• 极化表面积: 95.45 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5