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

• ChemBase编号: 426476
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1c1cnc(N(CCc2c[nH]nc2)C)cc1)c1c(C)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C20H20N6O/c1-14-5-3-4-6-17(14)19-24-20(27-25-19)16-7-8-18(21-13-16)26(2)10-9-15-11-22-23-12-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)
• InChIKey: ODOQGSRNIRREDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.512587
• LogD (pH = 7.4): 4.601158
• Log P: 4.6024184
• 摩尔折射率: 127.8682 cm^3
• 极化性: 39.84941 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.45
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6