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

• ChemBase编号: 423757
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: n1c(noc1c1cnc(NCc2[nH]nc(c2)C)cc1)c1c(F)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)CNc1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H15FN6O/c1-11-8-13(24-23-11)10-21-16-7-6-12(9-20-16)18-22-17(25-26-18)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3,(H,20,21)(H,23,24)
• InChIKey: FYZLRRNBXTXIBF-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-[(3-methyl-1H-pyrazol-5-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-methyl-2H-pyrazol-3-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.604918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2947667
• LogD (pH = 7.4): 3.4042501
• Log P: 3.4058464
• 摩尔折射率: 118.5226 cm^3
• 极化性: 35.913982 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -5.75
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5