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

• ChemBase编号: 566905
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1c1cnc(NC(Cn2nccc2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CC(Cn1cccn1)Nc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H17FN6O/c1-13(12-26-10-4-9-22-26)23-17-8-7-14(11-21-17)19-24-18(25-27-19)15-5-2-3-6-16(15)20/h2-11,13H,12H2,1H3,(H,21,23)
• InChIKey: TVJSFPWFSQBTDS-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-[1-(1H-pyrazol-1-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(pyrazol-1-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.363619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7315037
• LogD (pH = 7.4): 3.842828
• Log P: 3.844459
• 摩尔折射率: 133.1648 cm^3
• 极化性: 37.75368 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: 3.49
• LOG S: -5.69
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6