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

• ChemBase编号: 336856
• 分子式: C13H16N8O
• 平均质量: 300.31914
• 单一同位素质量: 300.14470717
• SMILES: c1(c2n(ncc2)C)nn(cc1C)CC(=O)Nc1nnn(c1)C
• Canonical SMILES: O=C(Nc1nnn(c1)C)Cn1cc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C13H16N8O/c1-9-6-21(17-13(9)10-4-5-14-20(10)3)8-12(22)15-11-7-19(2)18-16-11/h4-7H,8H2,1-3H3,(H,15,22)
• InChIKey: IJFBXUQZJDDHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-2-[4-methyl-3-(1-methyl-1H-pyrazol-5-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-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-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84912485
• LogD (pH = 7.4): 0.84904206
• Log P: 0.84919107
• 摩尔折射率: 115.4835 cm^3
• 极化性: 30.621262 Å^3
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.25
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 4