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

• ChemBase编号: 858764
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-25-14-17(13-22-25)18-11-10-16(12-21-18)20-23-19(24-26-20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-14H,5,8-9H2,1H3
• InChIKey: UEHCBVATGNTSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1563463
• LogD (pH = 7.4): 4.156599
• Log P: 4.156602
• 摩尔折射率: 121.8347 cm^3
• 极化性: 39.3307 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.66
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6