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

• ChemBase编号: 399585
• 分子式: C18H16FN7O
• 平均质量: 365.3643432
• 单一同位素质量: 365.14003639
• SMILES: n1c(noc1c1cnc(NC(Cn2ncnc2)C)cc1)c1c(F)cccc1
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H16FN7O/c1-12(9-26-11-20-10-22-26)23-16-7-6-13(8-21-16)18-24-17(25-27-18)14-4-2-3-5-15(14)19/h2-8,10-12H,9H2,1H3,(H,21,23)
• InChIKey: WBMVKXMPGDPDAW-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-1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1,2,4-triazol-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-1,2,4-triazol-1-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.359324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9755123
• LogD (pH = 7.4): 3.0869427
• Log P: 3.0885751
• 摩尔折射率: 132.3389 cm^3
• 极化性: 36.89357 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.02
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6