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

• ChemBase编号: 333347
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(c(nc(n1)CC(C)C)CSCc1nc(no1)C)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CSCc1onc(n1)C)c1ccccn1)C
• InChI: InChI=1S/C16H20N6OS/c1-11(2)8-13-19-15(9-24-10-16-18-12(3)21-23-16)22(20-13)14-6-4-5-7-17-14/h4-7,11H,8-10H2,1-3H3
• InChIKey: CDVGXKKWMRWNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}methyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[5-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}methyl)-3-(2-methylpropyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-[3-isobutyl-5-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}methyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.25159
• LogD (pH = 7.4): 3.2516294
• Log P: 3.2516298
• 摩尔折射率: 96.3999 cm^3
• 极化性: 35.48336 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.53
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 7