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

• ChemBase编号: 701258
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cnn(c1)C
• InChI: InChI=1S/C19H17N5O2/c1-24-12-15(11-21-24)17-8-5-14(10-20-17)19-22-18(23-26-19)9-13-3-6-16(25-2)7-4-13/h3-8,10-12H,9H2,1-2H3
• InChIKey: QDZCHMXRHOWEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1197839
• LogD (pH = 7.4): 3.1200364
• Log P: 3.1200397
• 摩尔折射率: 119.0959 cm^3
• 极化性: 38.22045 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: 2.52
• LOG S: -3.88
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5