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

• ChemBase编号: 563582
• 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(c2c(nn(c2C)C)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22N8O/c1-13-11-18(28(23-13)17-7-5-6-9-21-17)22-19(29)12-27-10-8-16(25-27)20-14(2)24-26(4)15(20)3/h5-11H,12H2,1-4H3,(H,22,29)
• InChIKey: JDJSFOMZTPPMDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7872496
• LogD (pH = 7.4): 1.7885046
• Log P: 1.7885231
• 摩尔折射率: 133.0952 cm^3
• 极化性: 41.93387 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: 1.45
• LOG S: -3.28
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 5