2-(1-methyl-1H-pyrazol-4-yl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 652336
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: n1c(onc1COc1ccccc1)c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H15N5O2/c1-23-11-14(10-20-23)16-8-7-13(9-19-16)18-21-17(22-25-18)12-24-15-5-3-2-4-6-15/h2-11H,12H2,1H3
• InChIKey: AHXQBUAFDHTRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9978912
• LogD (pH = 7.4): 2.9981427
• Log P: 2.9981458
• 摩尔折射率: 113.8729 cm^3
• 极化性: 36.460903 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.71
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5