5-cyclopentyl-3-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 634880
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1c(noc1C1CCCC1)Cn1nnc(c1)CC(SC)C
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C14H21N5OS/c1-10(21-2)7-12-8-19(18-16-12)9-13-15-14(20-17-13)11-5-3-4-6-11/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: MIZQTCJHWMFOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-({4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-({4-[2-(methylsulfanyl)propyl]-1,2,3-triazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-({4-[2-(methylthio)propyl]-1H-1,2,3-triazol-1-yl}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): 3.0613596
• LogD (pH = 7.4): 3.0613637
• Log P: 3.0613637
• 摩尔折射率: 95.2404 cm^3
• 极化性: 31.512955 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.12
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6