2-{5-[(4-methanesulfonylphenyl)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 329524
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1(c(nc(n1)C)Cc1ccc(S(=O)(=O)C)cc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)Cc1ccc(cc1)S(=O)(=O)C)c1ccccn1
• InChI: InChI=1S/C16H16N4O2S/c1-12-18-16(20(19-12)15-5-3-4-10-17-15)11-13-6-8-14(9-7-13)23(2,21)22/h3-10H,11H2,1-2H3
• InChIKey: KAVQESHCSPZWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.701624
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0999537
• LogD (pH = 7.4): 2.100088
• Log P: 2.1000896
• 摩尔折射率: 89.541 cm^3
• 极化性: 34.062416 Å^3
• 极化表面积: 77.74 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: 0
• Log P: 0.77
• LOG S: -2.25
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4