3-(5-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 484947
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(n[nH]c1CCc1nc(no1)c1cnccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H16N6O2/c1-2-10(8-16-6-1)15-18-13(23-21-15)4-3-12-17-14(20-19-12)11-5-7-22-9-11/h1-2,6,8,11H,3-5,7,9H2,(H,17,19,20)
• InChIKey: FPTQQASOWQSYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{2-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{2-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.605453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4914504
• LogD (pH = 7.4): 1.495063
• Log P: 1.4977642
• 摩尔折射率: 94.5989 cm^3
• 极化性: 31.171152 Å^3
• 极化表面积: 102.61 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.97
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 5