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

• ChemBase编号: 865811
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(n[nH]c1CCCc1nc(no1)c1ccncc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H18N6O2/c1(2-13-18-15(21-20-13)12-6-9-23-10-12)3-14-19-16(22-24-14)11-4-7-17-8-5-11/h4-5,7-8,12H,1-3,6,9-10H2,(H,18,20,21)
• InChIKey: OCIAKIAPWOFCOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.778484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9168261
• LogD (pH = 7.4): 1.916227
• Log P: 1.9180034
• 摩尔折射率: 99.1999 cm^3
• 极化性: 33.00169 Å^3
• 极化表面积: 102.61 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: 7
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.1
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 6