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

• ChemBase编号: 748972
• 分子式: C10H13N5OS
• 平均质量: 251.30812
• 单一同位素质量: 251.08408106
• SMILES: n1c(noc1CSc1nc(n[nH]1)CC)C1CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCc1onc(n1)C1CC1
• InChI: InChI=1S/C10H13N5OS/c1-2-7-11-10(14-13-7)17-5-8-12-9(15-16-8)6-3-4-6/h6H,2-5H2,1H3,(H,11,13,14)
• InChIKey: OSNJFUOHTUVLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.250094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7438016
• LogD (pH = 7.4): 2.6889126
• Log P: 2.7445621
• 摩尔折射率: 67.1299 cm^3
• 极化性: 24.272453 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.15
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5