2-(2H-1,2,3-benzotriazol-2-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 611806
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)Cn1nc2c(n1)cccc2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cn1nc2c(n1)cccc2)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-3-16-14(2)20(26(24-16)15-9-5-4-6-10-15)21-19(27)13-25-22-17-11-7-8-12-18(17)23-25/h4-12H,3,13H2,1-2H3,(H,21,27)
• InChIKey: BFYGEBJXBJJWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.185364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.91912
• LogD (pH = 7.4): 3.9193022
• Log P: 3.9193053
• 摩尔折射率: 115.8327 cm^3
• 极化性: 40.69572 Å^3
• 极化表面积: 77.63 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: 3.33
• LOG S: -4.67
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5