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

• ChemBase编号: 790506
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: n1c(noc1c1cnc(NCc2n(ccn2)C)cc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)c1ccc(nc1)NCc1nccn1C
• InChI: InChI=1S/C18H15FN6O/c1-25-9-8-20-16(25)11-22-15-7-6-12(10-21-15)18-23-17(24-26-18)13-4-2-3-5-14(13)19/h2-10H,11H2,1H3,(H,21,22)
• InChIKey: ACOCUBSVRFCVIR-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-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.507648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5871286
• LogD (pH = 7.4): 3.248558
• Log P: 3.2683976
• 摩尔折射率: 117.5447 cm^3
• 极化性: 35.920193 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.52
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5