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

• ChemBase编号: 515416
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: n1c([nH]nc1C)SCc1nc(no1)CC1OCCC1
• Canonical SMILES: Cc1n[nH]c(n1)SCc1onc(n1)CC1CCCO1
• InChI: InChI=1S/C11H15N5O2S/c1-7-12-11(15-14-7)19-6-10-13-9(16-18-10)5-8-3-2-4-17-8/h8H,2-6H2,1H3,(H,12,14,15)
• InChIKey: NHQIJLLENXMXCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.312463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7767271
• LogD (pH = 7.4): 1.7287596
• Log P: 1.7773895
• 摩尔折射率: 73.4678 cm^3
• 极化性: 26.84118 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.82
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5