5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 762366
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C17H21N5/c1-4-22-13(3)16(12(2)21-22)17-18-15(19-20-17)11-10-14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: CKYXLUBGTJXUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.610142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.473021
• LogD (pH = 7.4): 3.275937
• Log P: 3.4770324
• 摩尔折射率: 111.3616 cm^3
• 极化性: 33.591366 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5