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

• ChemBase编号: 421531
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)Cn1nncc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cn1nncc1)c1ccccc1
• InChI: InChI=1S/C16H18N6O/c1-3-14-12(2)16(18-15(23)11-21-10-9-17-20-21)22(19-14)13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3,(H,18,23)
• InChIKey: FDQVBBOOMWJHFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.224434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4527597
• LogD (pH = 7.4): 2.452949
• Log P: 2.4529521
• 摩尔折射率: 99.5549 cm^3
• 极化性: 33.17996 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: 1.4
• LOG S: -2.66
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5