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

• ChemBase编号: 719333
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1(c(nc(n1)CC(C)C)CSCc1nc(no1)C)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CSCc1onc(n1)C)c1ccccc1)C
• InChI: InChI=1S/C17H21N5OS/c1-12(2)9-15-19-16(10-24-11-17-18-13(3)21-23-17)22(20-15)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3
• InChIKey: OGFQSJSGMLBRSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8590052
• LogD (pH = 7.4): 3.8590217
• Log P: 3.859022
• 摩尔折射率: 98.2433 cm^3
• 极化性: 37.020214 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.71
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7