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

• ChemBase编号: 764634
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(onc1CCOC)c1cnc(c2c(n3nccc3)cc(cc2)C)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)c1ccc(cc1n1cccn1)C
• InChI: InChI=1S/C20H19N5O2/c1-14-4-6-16(18(12-14)25-10-3-9-22-25)17-7-5-15(13-21-17)20-23-19(24-27-20)8-11-26-2/h3-7,9-10,12-13H,8,11H2,1-2H3
• InChIKey: IXPXDHGOUGKZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6217668
• LogD (pH = 7.4): 3.6225893
• Log P: 3.6225998
• 摩尔折射率: 113.5631 cm^3
• 极化性: 40.764664 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.61
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6