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

• ChemBase编号: 368321
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(nc(c(c1C)c1cc(C(=O)C)ccc1)C)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1nc(c(c1C)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C19H22N6O2/c1-5-25-20-10-17(23-25)21-18(27)11-24-13(3)19(12(2)22-24)16-8-6-7-15(9-16)14(4)26/h6-10H,5,11H2,1-4H3,(H,21,23,27)
• InChIKey: WIUFYDIPNYVPDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5513699
• LogD (pH = 7.4): 1.5524507
• Log P: 1.5526209
• 摩尔折射率: 127.4976 cm^3
• 极化性: 39.342804 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.02
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6