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

• ChemBase编号: 724200
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1c1cnc(NC(c2cn(nc2)C)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cn1ncc(c1)C(Nc1ccc(cn1)c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C20H20N6O/c1-13-6-4-5-7-17(13)19-24-20(27-25-19)15-8-9-18(21-10-15)23-14(2)16-11-22-26(3)12-16/h4-12,14H,1-3H3,(H,21,23)
• InChIKey: PFOZVALZFCBFLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.615063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0218606
• LogD (pH = 7.4): 4.126882
• Log P: 4.128409
• 摩尔折射率: 138.5132 cm^3
• 极化性: 39.84321 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.92
• LOG S: -5.98
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5