5-(1-cycloheptyl-1H-1,2,3-triazol-4-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 319348
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(c2nc(no2)CSC)nnn(c1)C1CCCCCC1
• Canonical SMILES: CSCc1noc(n1)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C13H19N5OS/c1-20-9-12-14-13(19-16-12)11-8-18(17-15-11)10-6-4-2-3-5-7-10/h8,10H,2-7,9H2,1H3
• InChIKey: JDNCDBDQTIYYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cycloheptyl-1H-1,2,3-triazol-4-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-cycloheptyl-1,2,3-triazol-4-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-(1-cycloheptyl-1H-1,2,3-triazol-4-yl)-3-[(methylthio)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): 3.2519257
• LogD (pH = 7.4): 3.2519257
• Log P: 3.2519257
• 摩尔折射率: 101.3839 cm^3
• 极化性: 30.522251 Å^3
• 极化表面积: 69.63 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: 2.62
• LOG S: -3.58
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4