3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 779917
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(nc(nn1c1cnccc1)C1COCC1)c1ncoc1C
• Canonical SMILES: Cc1ocnc1c1nc(nn1c1cccnc1)C1COCC1
• InChI: InChI=1S/C15H15N5O2/c1-10-13(17-9-22-10)15-18-14(11-4-6-21-8-11)19-20(15)12-3-2-5-16-7-12/h2-3,5,7,9,11H,4,6,8H2,1H3
• InChIKey: UCNUKPITGNHEKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1202179
• LogD (pH = 7.4): 1.1970794
• Log P: 1.198176
• 摩尔折射率: 90.6457 cm^3
• 极化性: 30.920895 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.93
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 3