5-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 499592
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1c(noc1Cc1[nH]c(nn1)c1ccccc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)Cc1nnc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C14H15N5O/c1-9(2)13-16-12(20-19-13)8-11-15-14(18-17-11)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,15,17,18)
• InChIKey: LUWVSDYNOCKDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.345002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7132246
• LogD (pH = 7.4): 2.7092996
• Log P: 2.7135131
• 摩尔折射率: 87.4123 cm^3
• 极化性: 28.444447 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.44
• LOG S: -2.39
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4