2-{5-[1-(ethanesulfonyl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 329633
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(nc(n1)c1ccccc1)C(S(=O)(=O)CC)C)c1ncccc1C
• Canonical SMILES: CCS(=O)(=O)C(c1nc(nn1c1ncccc1C)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-25(23,24)14(3)18-20-16(15-10-6-5-7-11-15)21-22(18)17-13(2)9-8-12-19-17/h5-12,14H,4H2,1-3H3
• InChIKey: YICPSWMMAIIQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(ethanesulfonyl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 2-{5-[1-(ethanesulfonyl)ethyl]-3-phenyl-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 2-{5-[1-(ethylsulfonyl)ethyl]-3-phenyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• Acid pKa: 17.116385
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6579616
• LogD (pH = 7.4): 3.6580465
• Log P: 3.6580477
• 摩尔折射率: 109.5278 cm^3
• 极化性: 38.529865 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5