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

• ChemBase编号: 484863
• 分子式: C17H13N5O
• 平均质量: 303.31802
• 单一同位素质量: 303.11201006
• SMILES: n1c(onc1c1ccccc1)c1c(c2nc(n[nH]2)C)cccc1
• Canonical SMILES: Cc1n[nH]c(n1)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H13N5O/c1-11-18-16(21-20-11)13-9-5-6-10-14(13)17-19-15(22-23-17)12-7-3-2-4-8-12/h2-10H,1H3,(H,18,20,21)
• InChIKey: BWPYSDOSPMRWBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.26592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4321904
• LogD (pH = 7.4): 4.3791933
• Log P: 4.4329777
• 摩尔折射率: 119.7743 cm^3
• 极化性: 33.969536 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.0
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3