3-(4-methanesulfonylphenyl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 513877
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: n1(c2ncc(cc2c2ccc(S(=O)(=O)C)cc2)C)cnnc1
• Canonical SMILES: Cc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)n1cnnc1
• InChI: InChI=1S/C15H14N4O2S/c1-11-7-14(15(16-8-11)19-9-17-18-10-19)12-3-5-13(6-4-12)22(2,20)21/h3-10H,1-2H3
• InChIKey: XJUPNCVLNOJDNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.692265
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1392939
• LogD (pH = 7.4): 1.1535145
• Log P: 1.153699
• 摩尔折射率: 96.5602 cm^3
• 极化性: 33.65337 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.85
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 3