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

• ChemBase编号: 648426
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H17N5O/c1-24-13-16(12-21-24)17-9-8-15(11-20-17)19-22-18(23-25-19)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-13H,7,10H2,1H3
• InChIKey: KBYUFABIDYLOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-5-[3-(2-phenylethyl)-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): 3.736107
• LogD (pH = 7.4): 3.7363596
• Log P: 3.736363
• 摩尔折射率: 117.2337 cm^3
• 极化性: 37.484867 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5