2-(5-{2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 364283
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(noc1CCc1n(ncn1)CCO)c1cc(ccc1)C
• Canonical SMILES: OCCn1ncnc1CCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C15H17N5O2/c1-11-3-2-4-12(9-11)15-18-14(22-19-15)6-5-13-16-10-17-20(13)7-8-21/h2-4,9-10,21H,5-8H2,1H3
• InChIKey: YSONWZRLPJQJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazol-1-yl)ethanol
• 别名: 2-(5-{2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.384764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.94419
• LogD (pH = 7.4): 1.9448227
• Log P: 1.9448308
• 摩尔折射率: 104.6852 cm^3
• 极化性: 30.770525 Å^3
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.74
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 6