1-(4-methanesulfonylphenyl)-3-phenyl-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 400114
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(nc(nn1c1ccc(S(=O)(=O)C)cc1)c1ccccc1)c1n[nH]cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)n1nc(nc1c1n[nH]cc1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2S/c1-26(24,25)15-9-7-14(8-10-15)23-18(16-11-12-19-21-16)20-17(22-23)13-5-3-2-4-6-13/h2-12H,1H3,(H,19,21)
• InChIKey: WOLQQHVUZYGFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-phenyl-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-phenyl-5-(1H-pyrazol-3-yl)-1,2,4-triazole
• 别名: 1-[4-(methylsulfonyl)phenyl]-3-phenyl-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.452181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2822895
• LogD (pH = 7.4): 3.2822926
• Log P: 3.2822967
• 摩尔折射率: 121.4255 cm^3
• 极化性: 39.86851 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4