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

• ChemBase编号: 393179
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1COC)c1cnc(N(CCn2nccc2)CC)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CCn1cccn1)CC
• InChI: InChI=1S/C16H20N6O2/c1-3-21(9-10-22-8-4-7-18-22)15-6-5-13(11-17-15)16-19-14(12-23-2)20-24-16/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: SMBPXZKMMCZTMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.127695
• LogD (pH = 7.4): 2.2085211
• Log P: 2.20966
• 摩尔折射率: 113.1797 cm^3
• 极化性: 34.043842 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.54
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6