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

• ChemBase编号: 777816
• 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)CSc1oc(nn1)CC)c1ncccc1
• Canonical SMILES: CCc1nnc(o1)SCc1nc(nn1c1ccccn1)CC(C)C
• InChI: InChI=1S/C16H20N6OS/c1-4-15-19-20-16(23-15)24-10-14-18-12(9-11(2)3)21-22(14)13-7-5-6-8-17-13/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: CASVZMBPCDOLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-3-(2-methylpropyl)-1,2,4-triazol-1-yl)pyridine
• 别名: 2-(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]methyl}-3-isobutyl-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): 3.2753167
• LogD (pH = 7.4): 3.2753558
• Log P: 3.2753563
• 摩尔折射率: 96.4639 cm^3
• 极化性: 35.505234 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: 1.53
• LOG S: -3.02
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 7