4-[5-(methanesulfonylmethyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase编号: 654465
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ncc1)C)CS(=O)(=O)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CS(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-14-12-16(10-11-19-14)22-18(13-25(2,23)24)20-17(21-22)9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: SHYLYXBCJOOIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methanesulfonylmethyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[5-(methanesulfonylmethyl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 2-methyl-4-[5-[(methylsulfonyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• Acid pKa: 16.89238
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64172745
• LogD (pH = 7.4): 1.4532878
• Log P: 2.1273293
• 摩尔折射率: 98.1413 cm^3
• 极化性: 38.36165 Å^3
• 极化表面积: 77.74 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: 0
• Log P: 2.05
• LOG S: -3.55
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 6