5-tert-butyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 697735
• 分子式: C11H18N6O
• 平均质量: 250.30022
• 单一同位素质量: 250.15420923
• SMILES: c1(nc([nH]n1)C)C(Nc1oc(nn1)C(C)(C)C)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C11H18N6O/c1-6(8-13-7(2)14-15-8)12-10-17-16-9(18-10)11(3,4)5/h6H,1-5H3,(H,12,17)(H,13,14,15)
• InChIKey: KUPRKENCDLWEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.136613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.711443
• LogD (pH = 7.4): 1.641204
• Log P: 1.7127322
• 摩尔折射率: 70.7132 cm^3
• 极化性: 24.8968 Å^3
• 极化表面积: 92.52 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: 2
• Log P: 0.61
• LOG S: -1.63
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 4