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

• ChemBase编号: 507484
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCn2nccc2)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCCn1cccn1
• InChI: InChI=1S/C19H17FN6O/c20-16-5-2-14(3-6-16)12-18-24-19(27-25-18)15-4-7-17(22-13-15)21-9-11-26-10-1-8-23-26/h1-8,10,13H,9,11-12H2,(H,21,22)
• InChIKey: VNWSVVKBGUSPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.05828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2758276
• LogD (pH = 7.4): 3.3949788
• Log P: 3.3967423
• 摩尔折射率: 122.6812 cm^3
• 极化性: 36.99773 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.75
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7