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

• ChemBase编号: 772147
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1c1cnc(N(CCc2c[nH]nc2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)c1ccccc1F)CCc1c[nH]nc1
• InChI: InChI=1S/C19H17FN6O/c1-26(9-8-13-10-22-23-11-13)17-7-6-14(12-21-17)19-24-18(25-27-19)15-4-2-3-5-16(15)20/h2-7,10-12H,8-9H2,1H3,(H,22,23)
• InChIKey: JVWDDXHUFLDOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-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): 4.15979
• LogD (pH = 7.4): 4.2483225
• Log P: 4.2495823
• 摩尔折射率: 123.0434 cm^3
• 极化性: 37.75539 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: 3.16
• LOG S: -5.48
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6