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

• ChemBase编号: 388468
• 分子式: C11H17N5OS
• 平均质量: 267.35058
• 单一同位素质量: 267.11538119
• SMILES: n1c(n[nH]c1CSc1oc(nn1)CC)CC(C)C
• Canonical SMILES: CCc1nnc(o1)SCc1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C11H17N5OS/c1-4-10-15-16-11(17-10)18-6-9-12-8(13-14-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,12,13,14)
• InChIKey: XZJCSCWDZUPKGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3925085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1949847
• LogD (pH = 7.4): 2.1547463
• Log P: 2.1955855
• 摩尔折射率: 73.633 cm^3
• 极化性: 26.828665 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.94
• LOG S: -1.95
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6