5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]pyridin-2-amine

• ChemBase编号: 862086
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1c(noc1c1cnc(NCCn2nccc2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C19H18N6O/c1-14-5-2-3-6-16(14)18-23-19(26-24-18)15-7-8-17(21-13-15)20-10-12-25-11-4-9-22-25/h2-9,11,13H,10,12H2,1H3,(H,20,21)
• InChIKey: YRKYMUABMMVGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(pyrazol-1-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.047327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6665027
• LogD (pH = 7.4): 3.7850475
• Log P: 3.7868009
• 摩尔折射率: 133.5708 cm^3
• 极化性: 38.004944 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 3.24
• LOG S: -5.43
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6