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

• ChemBase编号: 694181
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C14H22N6O/c1-6-12-8(2)19-20(10(12)4)7-13(21)15-9(3)14-16-11(5)17-18-14/h9H,6-7H2,1-5H3,(H,15,21)(H,16,17,18)
• InChIKey: ALQLUBMLKKEOFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1516094
• LogD (pH = 7.4): 1.1442951
• Log P: 1.1541712
• 摩尔折射率: 93.0677 cm^3
• 极化性: 30.152857 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.05
• LOG S: -2.21
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5